From e987fd1e943a0a1c9b12a24d18d6eda80c8eb463 Mon Sep 17 00:00:00 2001
From: e3fm8 <wolf.widdra@physik.uni-halle.de>
Date: Tue, 6 Feb 2024 16:03:26 +0100
Subject: [PATCH] starting version 2.0.0

---
 libhreels/README.md                           |  58 +++++
 libhreels/analysizeData.py                    |  45 ----
 libhreels/calcHREELS.py                       | 212 ---------------
 libhreels/{calcHREELS3.py => calcHREELS20.py} |  91 +++++--
 libhreels/dielectrics.py                      | 140 ----------
 libhreels/dielectrics20.py                    | 242 ++++++++++++++++++
 libhreels/materials.json                      |  61 ++++-
 libhreels/materials20.json                    | 224 ++++++++++++++++
 .../myEels20.cpython-38-x86_64-linux-gnu.so   | Bin 0 -> 362216 bytes
 pyproject.toml                                |   6 +-
 10 files changed, 648 insertions(+), 431 deletions(-)
 create mode 100755 libhreels/README.md
 delete mode 100644 libhreels/analysizeData.py
 delete mode 100644 libhreels/calcHREELS.py
 rename libhreels/{calcHREELS3.py => calcHREELS20.py} (63%)
 mode change 100644 => 100755
 delete mode 100644 libhreels/dielectrics.py
 create mode 100755 libhreels/dielectrics20.py
 mode change 100644 => 100755 libhreels/materials.json
 create mode 100755 libhreels/materials20.json
 create mode 100755 libhreels/myEels20.cpython-38-x86_64-linux-gnu.so

diff --git a/libhreels/README.md b/libhreels/README.md
new file mode 100755
index 0000000..1c6ae5c
--- /dev/null
+++ b/libhreels/README.md
@@ -0,0 +1,58 @@
+# HREELS data handling and simulation
+
+Set of data analysis routines for surface vibrational spectroscopy based on a Delta05 spectrometer. Simple data reading and plotting routines are provided, but also advanced routines for in depth analysis.
+
+A fast data browser as graphical user interface is included as **ViewHREELS.py**. It can also take command line arguments.
+
+Additional a python interface to a Fortran-based calculation of full HREEL spectra is provided in **class lambin** (in **calcHREELS20.py**). Note that this part requires a local compilation (via f2py3) from the Fortran90 files. Only for the Linux-based python version 3.8, there are complied files provided. For details see below.
+
+Most of the routines are within the **class HREELS** (HREELS.py). A simple command line program is "showHREELS.py", which reads one data file and plots the spectrum with a second amplified trace.
+
+    Usage:  >python showHREELS.py filename [factor wavenumber]
+
+        E.g.: python showHREELS.py H9H03 100 53 
+
+More general usage:
+
+Read dataset by calling the HREELS class:
+    **data1 = HREELS('filename', datapath='datapath')**        # Here you can omit the extension '.gph'
+                                                    # The second argument is optional
+                                                    
+    This will assign/calculate the following properties:
+    
+    data1.filename
+    data1.datapath
+    data1.startTime
+    data1.stopTime
+    data1.totalTime
+    data1.timePerChannel
+    data1.numberOfSegments
+    data1.energy    # Electron kinetic energy
+    data1.filament  # Filament current in Ampere
+    data1.segments  # list of segment info
+    data1.data      # [(-100.1021616, 259.5), (-98.5374352, 264.5), ...]
+    data1.xdata
+    data1.ydata
+    data1.maxIntensity  # Count rate of elastic peak
+    data1.resolution    # width of elastic peak
+
+The following methods are defined within the class:
+
+    info()      :   Print information about the spectrum
+    plot()      :   Draws the spectrum. Optional arguments are:
+                    (xmin=None, xmax=None, factor=1, label='x', normalized=False, color="b-",marker=True)
+
+    plotInfoAmp()   Draws spectrum together with amplified trace.
+    pickPeak()  :   Select peak by mouse cursor. The call of figure() is required before.
+    selectData():   Returns the data between wavenumbers x1 and x2
+    findIndex(lossenergy): Returns the data array index for a given energy loss
+    setMarker(x, y, ymin=0, size=None): Sets vertical marker with text label 
+    plotWaterFall(...):
+        
+
+# calcHREELS20
+
+These routines are based on the publication "Computation of the surface electron-energy-loss spectrum in specular geometry for an arbitrary plane-stratified medium" by P. Lambin, J.-P. Vigneron, and A. A. Lucas, in the Journal "Computer Physics Communications 60, 351-64(1990)".
+
+
+
diff --git a/libhreels/analysizeData.py b/libhreels/analysizeData.py
deleted file mode 100644
index 5184c1e..0000000
--- a/libhreels/analysizeData.py
+++ /dev/null
@@ -1,45 +0,0 @@
-import numpy as np
-from matplotlib import pyplot as plt
-
-def findPeriod(list, period):
-    '''For a list of times (relative to a sync pulse) calculate the average time deviation squared.  
-    '''
-    residuum = []
-    sum_residuum = 0
-    for each in list:
-        r = each % period
-        residuum.append(r)
-        sum_residuum += r
-    av_res = sum_residuum / len(list)
-    deviation = 0
-    for res in residuum:
-        deviation += (res - av_res)**2
-    deviation /= (len(residuum)*period**2)
-    return deviation, av_res
-
-def makeTimeRelative(times, durations):
-    list = []
-    synced = False
-    t_zero = 0
-    for each in pulses:
-        if synced:
-            list.append(pulses[each][0]-t_zero)
-        if 9000 < pulses[each][2] < 9800:
-            print("synced")
-            t_zero = pulses[each][0]
-            synced = True
-    return list
-
-data = []       # read dat from file [[time in microsec, low duration, high duration], [...], ...]
-with open("data433_Signal2.txt", 'r') as f:
-    for line in f:
-        data.append([int(each) for each in line.split(',')])
-
-sumOn = 0; sumOff = 0
-for pulse in data[1:]:
-    sumOn += pulse[2]
-    sumOff += pulse[1]
-sumOn /= len(data)
-sumOff /= len(data)
-
-print("Average on and off times:", sumOn, sumOff)
diff --git a/libhreels/calcHREELS.py b/libhreels/calcHREELS.py
deleted file mode 100644
index b3000e0..0000000
--- a/libhreels/calcHREELS.py
+++ /dev/null
@@ -1,212 +0,0 @@
-#!/usr/bin/env python3
-import numpy as np
-import json
-import sys, re, os
-from libhreels.HREELS import myPath
-from copy import deepcopy
-
-libDir = os.path.dirname(os.path.realpath(__file__)) 
-
-if not (sys.version.startswith('3.6') or sys.version.startswith('3.8')):
-    print('''Make sure the Fortran routines 'myEels2' and 'myBoson' 
-    have been complied with the proper f2py3 for the right 
-    python version!!''') 
-try:
-    from libhreels import myEels2 as LambinEELS   # wrapper for myEels2.f90
-    from libhreels import myBoson as LambinBoson  # wrapper for myBoson.f90
-    from libhreels import myEels3 as LambinEELS3   # wrapper for myEels3.f90
-except:
-    print('myEels2 and MyBoson are not available here (Check your version)')			
-
-# Experimental setup as dictionary:
-setup = {
-    "e0": 4.0,
-    "theta": 60.,
-    "phia": 0.33,
-    "phib": 2.0,
-    "temperature": 298.,
-    "debug": False
-}
-# Instrumental function describing elastic peak shape:
-instrument = {
-    "width": 18.,
-    "intensity": 100000.,
-    "asym": 0.01,
-    "gauss": 0.88
-}
-
-	
-def importMaterials(string='', path=libDir):
-    ''' Returns a dictionary with all phonon parameters for the material provided 
-    as string argument. If the string is empty or not matching, a list of all available 
-    materials is printed.
-    '''
-    file = os.path.join(myPath(path),'materials.json')
-    with open(file) as json_file:
-        materials = json.load(json_file)
-        try:
-            mat = materials[string]
-        except:
-            print('No data for material >>{}<< found in {} materials.json!!'.format(string, path))
-            print('Available materials:\n{}\n'.format(materials.keys()))
-            mat = 'None'
-    return mat
-
-
-def addDrude(wPlasma, gPlasma, material):
-    ''' Adds a simple Drude response to the materials properties (which are provided 
-    as 3rd argument) and returns a new materials dictionary with all phonon parameters. Note 
-    that at least the eps_infinity has to given before.
-    '''
-    newMaterial = deepcopy(material)
-    # To select the Drude response, the Lambin Fortran code requires a negative first oscillator frequency
-    # which is then interpreted as plasma frequency.
-    # The values of the former LO parameter are irrelevant (but need to be provided). 
-    if not wPlasma > 0:
-        print('Cannot add Drude to material',material)
-        return material
-    try:
-        if len(newMaterial['wTO']) > 0:
-            newMaterial['wTO'] += [-1*wPlasma]
-            newMaterial['gTO'] += [-1*gPlasma]
-            newMaterial['wLO'] += [0]
-            newMaterial['gLO'] += [0]
-            return newMaterial
-    except:
-        print('Cannot add Drude to material',material)
-    return material
-
-################################################################################
-################################################################################
-class lambin:
-    def __init__(self, film, setup=setup, instrument=instrument):
-        self.e0 = setup['e0']
-        self.theta = setup['theta']
-        self.phia = setup['phia']
-        self.phib = setup['phib']
-        self.temperature = setup['temperature']
-        self.debug = setup['debug']
-        self.width = instrument['width']
-        self.gauss = instrument['gauss']
-        self.intensity = instrument['intensity']
-        self.asym = instrument['asym']
-        self.layers = len(film)          # number of layers
-        self.neps = self.layers
-        name_size = self.layers
-        self.name = []; self.thick=[]; self.listNOsci=[]; self.epsinf =[]; Q = []
-        allTO=[]; allgTO=[];  allgLO=[]; nDrude=0
-        name2 = []
-        for layer in film:
-            try:
-                a = layer[0]['name']
-            except:
-                a = 'None'
-            self.name.append('{:<10}'.format(a[:10]))        # film name and material
-            name2.append(a)
-            try:
-                a = layer[1]
-            except:
-                a = 10000.
-            self.thick.append(a)
-            self.epsinf.append(layer[0]['eps'])
-            nTO = 2 * len(layer[0]['wTO'])
-            allTO.extend(layer[0]['wTO'])
-            allgTO.extend(layer[0]['gTO'])
-            allTO.extend(layer[0]['wLO'])
-            allgTO.extend(layer[0]['gLO'])
-            Q.extend(2*len(layer[0]['wTO'])*[10.])
-            self.listNOsci.append(nTO)
-        
-        if len(allTO)!=sum(self.listNOsci) or len(allgTO)!=sum(self.listNOsci):
-            print('Error in materials: ', layer[0])
-        self.wOsc = np.array(allTO)
-        self.gOsc = np.array(allgTO)
-        self.osc = np.array([self.wOsc, np.array(Q), self.gOsc])
-        return
-
-    def calcSurfaceLoss(self,x):
-        ''' Calculate the surface loss spectrum for the array of x, which needs to be an equidistant array. 
-        All parameters are defined in the class __init__() call.'''
-        wmin = min(x)
-        wmax = max(x)-0.001
-        dw = (wmax-wmin)/(len(x)-1)     # assumes that x is an equidistant array
-        wn_array_size = len(x)     # size of array for x and epsilon (wn_array, loss_array)
-        nper = 1.
-        contrl = '{:<10}'.format('None'[:10])   # Can be 'image' to include image charge
-        mode = '{:<10}'.format('kurosawa'[:10])           
-        wn_array,loss_array = LambinEELS.mod_doeels.doeels(self.e0,self.theta,self.phia,self.phib,
-            wmin,wmax,dw,self.layers,self.neps,nper,self.name,
-            self.thick,self.epsinf,self.listNOsci,self.osc,contrl,mode,wn_array_size)
-        i=0
-        for item in wn_array:
-            if item > 0: break
-            i += 1
-        return wn_array[i-1:], loss_array[i-1:]
-
-    def calcSurfaceLoss3(self,x):
-        ''' Calculate the surface loss spectrum for the array of x, which needs to be an equidistant array. 
-        All parameters are defined in the class __init__() call.'''
-        wmin = min(x)
-        wmax = max(x)-0.001
-        dw = (wmax-wmin)/(len(x)-1)     # assumes that x is an equidistant array
-        wn_array_size = len(x)     # size of array for x and epsilon (wn_array, loss_array)
-        nper = 1.
-        contrl = '{:<10}'.format('None'[:10])   # Can be 'image' to include image charge
-        mode = '{:<10}'.format('kurosawa'[:10])           
-        wn_array,loss_array = LambinEELS3.mod_doeels.doeels(self.e0,self.theta,self.phia,self.phib,
-            wmin,wmax,dw,self.layers,self.neps,nper,self.name,
-            self.thick,self.epsinf,self.listNOsci,self.osc,contrl,mode,wn_array_size)
-        i=0
-        for item in wn_array:
-            if item > 0: break
-            i += 1
-        return wn_array[i-1:], loss_array[i-1:]
-
-    def calcHREELS(self,x, normalized=True):
-        emin = min(x)
-        emax = max(x)-0.001
-        norm = 1
-        xLoss,loss_array = self.calcSurfaceLoss(x)
-        wmin = min(xLoss)
-        wmax = max(xLoss)
-        xOut,spectrum,n = LambinBoson.doboson3(self.temperature,self.width,self.gauss,self.asym,
-            emin,emax,wmin,wmax,loss_array,self.debug,len(loss_array))
-        if normalized:
-            norm = max(spectrum[:n])
-        # return xOut[:n], spectrum[:n]/norm
-        return xOut[:len(x)], spectrum[:len(x)]/norm
-
-    def calcEps(self, x):
-        epsArray = []
-        nOsci = len(self.wOsc)
-        for wn in x:
-            yn = LambinEELS.mod_doeels.seteps(self.listNOsci,nOsci,self.osc,self.epsinf,wn,self.layers)
-            epsArray.append(yn)
-        return np.transpose(np.array(epsArray))
-
-    def calcEps3(self, x):
-        epsArray = []
-        nOsci = len(self.wOsc)
-        for wn in x:
-            yn = LambinEELS3.mod_doeels.seteps(self.listNOsci,nOsci,self.osc,self.epsinf,wn,self.layers)
-            epsArray.append(yn)
-        return np.transpose(np.array(epsArray))
-
-####################################################################################
-def myMain():
-    import matplotlib.pyplot as plt
-    oxide = importMaterials('NiO')
-    substrate = importMaterials('Ag')
-    x = np.linspace(-100.,1000.,1000)
-    for d in [4., 20., 50., 200., 10000.]:
-        film1 = lambin(film=[[oxide,d],[substrate,1000.]])
-        # xs, spectrum = film1.calcSurfaceLoss(x)
-        xs, spectrum = film1.calcHREELS(x, normalized=True)
-        plt.plot(xs,spectrum, label='{:.0f}'.format(d))
-    plt.ylabel('HREELS Intensity')
-    plt.xlabel('Energy Loss (cm$^{-1}$)')
-    plt.legend(title='Thickness in ($\AA$)')
-    plt.show()
-
-if __name__ == '__main__':
-	myMain()
\ No newline at end of file
diff --git a/libhreels/calcHREELS3.py b/libhreels/calcHREELS20.py
old mode 100644
new mode 100755
similarity index 63%
rename from libhreels/calcHREELS3.py
rename to libhreels/calcHREELS20.py
index 785ecd6..2c0715a
--- a/libhreels/calcHREELS3.py
+++ b/libhreels/calcHREELS20.py
@@ -5,17 +5,19 @@ import sys, re, os
 from libhreels.HREELS import myPath
 from copy import deepcopy
 
+import scipy.integrate as integrate
+
 libDir = os.path.dirname(os.path.realpath(__file__)) 
 
 if not (sys.version.startswith('3.6') or sys.version.startswith('3.8')):
-    print('''Make sure the Fortran routines 'myEels2' and 'myBoson' 
+    print('''Make sure the Fortran routines 'myEels20' and 'myBoson' 
     have been complied with the proper f2py3 for the right 
     python version!!''') 
 try:
-    from . import myEels3 as LambinEELS   # wrapper for myEels3.f90
+    from libhreels import myEels20 as LambinEELS   # wrapper for myEels20.f90
     from libhreels import myBoson as LambinBoson  # wrapper for myBoson.f90
 except:
-    print('myEels2 and MyBoson are not available here (Check your version)')			
+    print('myEels20 and MyBoson are not available here (Check your version)')			
 
 # Experimental setup as dictionary:
 setup = {
@@ -45,31 +47,41 @@ def importMaterials(string='', path=libDir):
         materials = json.load(json_file)
         try:
             mat = materials[string]
+
+            #Following if-case for preventing old material data to be used in  wrong terminology
+            if mat["wLO"][0]==1 and mat["gLO"][0]==1 and mat["wTO"][0]<0 and mat["gTO"][0]<0:
+                print('It seems you are trying to load a Material from an older version. Parameter will be altered to fit the current Version.')
+                wTO = 0
+                gTO = -mat["gTO"][0]                
+                wLO = -mat["wTO"][0]
+                gLO = -mat["gTO"][0]        
+                mat["wTO"][0] = wTO
+                mat["gTO"][0] = gTO
+                mat["wLO"][0] = wLO
+                mat["gLO"][0] = gLO
         except:
             print('No data for material >>{}<< found in {} materials.json!!'.format(string, path))
             print('Available materials:\n{}\n'.format(materials.keys()))
             mat = 'None'
     return mat
 
-
-def addDrude(wPlasma, gPlasma, material):
-    ''' Adds a simple Drude response to the materials properties (which are provided 
-    as 3rd argument) and returns a new materials dictionary with all phonon parameters. Note 
+def addDrude(wLOPlasma, gLOPlasma, material, gTOPlasma='None'):
+    ''' Adds a generalized Drude response to the materials properties (which are provided 
+    as last argument) and returns a new materials dictionary with all phonon parameters. Note 
     that at least the eps_infinity has to given before.
     '''
+    if gTOPlasma == 'none':
+        gTOPlasma = gLOPlasma
     newMaterial = deepcopy(material)
     # To select the Drude response, the Lambin Fortran code requires a negative first oscillator frequency
     # which is then interpreted as plasma frequency.
     # The values of the former LO parameter are irrelevant (but need to be provided). 
-    if not wPlasma > 0:
-        print('Cannot add Drude to material',material)
-        return material
     try:
         if len(newMaterial['wTO']) > 0:
-            newMaterial['wTO'] += [-1*wPlasma]
-            newMaterial['gTO'] += [-1*gPlasma]
-            newMaterial['wLO'] += [0]
-            newMaterial['gLO'] += [0]
+            newMaterial['wTO'] += [0.]
+            newMaterial['gTO'] += [gTOPlasma]
+            newMaterial['wLO'] += [wLOPlasma]
+            newMaterial['gLO'] += [gLOPlasma]
             return newMaterial
     except:
         print('Cannot add Drude to material',material)
@@ -91,7 +103,7 @@ class lambin:
         self.asym = instrument['asym']
         self.layers = len(film)          # number of layers
         self.neps = self.layers
-        name_size = self.layers
+        # name_size = self.layers
         self.name = []; self.thick=[]; self.listNOsci=[]; self.epsinf =[]; Q = []
         allTO=[]; allgTO=[];  allgLO=[]; nDrude=0
         name2 = []
@@ -142,7 +154,7 @@ class lambin:
             i += 1
         return wn_array[i-1:], loss_array[i-1:]
 
-    def calcHREELS(self,x, normalized=True):
+    def calcHREELS(self,x, normalized=True, areanormalized=False):
         emin = min(x)
         emax = max(x)-0.001
         norm = 1
@@ -153,7 +165,22 @@ class lambin:
             emin,emax,wmin,wmax,loss_array,self.debug,len(loss_array))
         if normalized:
             norm = max(spectrum[:n])
-        # return xOut[:n], spectrum[:n]/norm
+            if areanormalized: #edit by HHE
+                try:                    
+                    areanormalize_xstart = np.argmin(abs(x+100.)) #seems to be oddly complicated, but is way more stable than x.index(-100.) or where()
+                except:
+                    areanormalize_xstart = 0
+                try:
+                    areanormalize_xend = np.argmin(abs(x-1000.))
+                except:
+                    areanormalize_xend = len(x)
+                cropped_spectra=spectrum[areanormalize_xstart:areanormalize_xend]
+                cropped_x=x[areanormalize_xstart:areanormalize_xend]
+
+                norm=integrate.simps(cropped_spectra, dx=x[areanormalize_xstart+1]-x[areanormalize_xstart])
+
+        else:
+            print("not normalized")
         return xOut[:len(x)], spectrum[:len(x)]/norm
 
     def calcEps(self, x):
@@ -171,16 +198,40 @@ def myMain():
     from copy import deepcopy
     import os
 
-    x = np.linspace(-100.,900,1100)
+    x = np.linspace(-100.,1000,400)
+    x2 = np.linspace(-100.,1000,2400)
+    
 
     material = {'eps': 4.,
                 'wTO': [0],  'gTO': [20], 'wLO': [598.7], 'gLO': [20],
                 }
+    
+    print("Ag imported as: ", importMaterials('Ag'))
 
     film1 = lambin(film=[[material,10000.]])
     film1.temperature = 100
-    xs, spectrum = film1.calcSurfaceLoss(x)
-    plt.plot(xs,spectrum)
+    #xs, spectrum = film1.calcSurfaceLoss(x)
+    xs, spectrum = film1.calcHREELS(x,normalized=False,areanormalized=False)
+    xs1, spectrum1 = film1.calcHREELS(x2,normalized=False,areanormalized=False)
+    xs2, spectrum2 = film1.calcHREELS(x,areanormalized=True)
+    xs3, spectrum3 = film1.calcHREELS(x2,areanormalized=True)
+
+    norm_test=integrate.simps(spectrum, dx=xs[2]-xs[1])/(max(xs)-min(xs))
+    norm_test1=integrate.simps(spectrum1, dx=xs1[2]-xs1[1])/(max(xs1)-min(xs1))
+    norm_test2=integrate.simps(spectrum2, dx=xs2[2]-xs2[1])/(max(xs2)-min(xs2))
+    norm_test3=integrate.simps(spectrum3, dx=xs3[2]-xs3[1])/(max(xs3)-min(xs3))
+    print(norm_test,norm_test1,norm_test2,norm_test3)
+    print(xs[2]-xs[1],xs1[2]-xs1[1],xs2[2]-xs2[1],xs3[2]-xs3[1])
+    
+    plt.plot(xs[:-1],spectrum[:-1], label='normalized=Flase, '+str(len(x))+' points, E0 at '+str(max(spectrum)))
+    plt.plot(xs1[:-2],spectrum1[:-2], label='normalized=Flase, '+str(len(x2))+' points, E0 at '+str(max(spectrum1)))
+    plt.plot(xs2[:-10],spectrum2[:-10],label='area normalized=True, '+str(len(x))+' points, E0 at '+str(max(spectrum2)))
+    plt.plot(xs3[:-20],spectrum3[:-20],label='area normalized=True, '+str(len(x2))+' points, E0 at '+str(max(spectrum3)))
+
+    print('spec2/spec0=', max(spectrum2)/max(spectrum))
+    print('spec3/spec0=', max(spectrum3)/max(spectrum))
+    print('spec0/spec2=', max(spectrum)/max(spectrum2))
+    print('spec0/spec3=', max(spectrum)/max(spectrum3))
 
     # pureDrude = {'eps': 4.,
     #             'wTO': [-400],  'gTO': [-20], 'wLO': [0], 'gLO': [0],
diff --git a/libhreels/dielectrics.py b/libhreels/dielectrics.py
deleted file mode 100644
index 5a98d67..0000000
--- a/libhreels/dielectrics.py
+++ /dev/null
@@ -1,140 +0,0 @@
-# Testing dielectric models and their surface loss function
-import matplotlib.pyplot as plt
-import numpy as np
-from numpy import real, imag, sqrt
-#from scipy.constants import physical_constants
-
-# Thz = 100*physical_constants['speed of light in vacuum'][0] # conversion from cm^-1 to Hz 
-
-def doping2plasmaFrequency(doping,epsInfinity=1.):
-    '''Returns the bulk plasma frequency in cm-1 for a doping 
-       given by the argument in cm-3.
-       Check if eps_Infinity handling is correct.'''
-    return np.sqrt(doping)*1.8817885780819758e-06/np.sqrt(epsInfinity)
-
-def doping2surfacePlasma(doping,epsInfinity=1.):
-    '''Returns the surface plasma frequency in cm-1 for a doping 
-       given by the argument in cm-3'''
-    return np.sqrt(doping)*1.8817885780819758e-06/np.sqrt(1+epsInfinity)
-
-def loss(eps):
-    return np.imag(1/eps)
-
-def surfaceLoss(eps):
-    return np.imag(1/(1+eps))
-
-def reflectivity(eps):  # IR reflectivity
-    sq = np.sqrt(eps)
-    a =np.abs((sq-1)/(sq+1))
-    return a*a
-
-def sigma(eps,w,eps_Infinity=1):       # Complex conductivity 
-    return np.imag((eps-eps_Infinity)*w)
-
-def plotDielectrics(x,eps):
-    fig, axs = plt.subplots(3, 1, sharex=True, figsize=(6,6))
-    axs[0].plot(x, -np.imag(eps), label='-Im $\epsilon (\omega )$')
-    axs[0].plot(x, np.real(eps), label='Re $\epsilon (\omega )$')    
-    axs[0].legend()
-    axs[0].set_ylabel('Dielectric Function')
-
-    axs[1].plot(x, surfaceLoss(eps), linestyle='-')    
-    axs[1].set_ylabel('Surface Loss Function')
-    axs[1].set_ylim([0,None])
-
-    axs[2].plot(x, reflectivity(eps))
-    axs[2].set_ylabel('Reflectivity')
-    axs[2].set_xlabel('Frequency')
-    axs[2].set_ylim([0,1])
-    axs[0].set_xlim(left=0, right=max(x))
-
-    plt.show()
-class oscillator:
-    def __init__(self, wTO, wLO, gammaTO=20, gammaLO=20):
-        self.wTO = wTO
-        self.wLO = wLO
-        self.gammaTO = gammaTO
-        self.gammaLO = gammaLO
-
-    def eps(self,w):
-        nom = self.wLO*self.wLO - w*w + 1j*self.gammaLO*w
-        denom = self.wTO*self.wTO - w*w + 1j*self.gammaTO*w
-        return nom/denom
-
-    def __call__(self, w):
-        return self.eps(w)
-
-class simpleOsci(oscillator):
-    def __init__(self, wTO, Q, gammaTO=20):
-        self.wTO = wTO
-        self.Q = Q
-        self.gammaTO = gammaTO
-
-    def eps(self,w):
-        nom = self.wTO*self.wTO*self.Q
-        denom = self.wTO*self.wTO - w*w + 1j*self.gammaTO*w
-        return nom/denom
-
-class drude:
-    '''Returns the additive Drude response with plasma frequency and damping as parameters. Note that for the
-    full dielctric response, this Drude contribution has to be added to eps_infinity and any phonon
-    contribution.
-    '''
-    def __init__(self, wPL, gamma):
-        self.wPL = wPL
-        self.gamma = gamma
-
-    def eps(self,w):
-        # Starting from libhreels version 1.1.4, it has been corrected:
-        return -(self.wPL*self.wPL)/(w*w - 1j*self.gamma*w)
-    
-
-    def __call__(self, w):
-        return self.eps(w)
-
-class drude2:
-    '''Returns the additive extended Drude response with three arguments: plasma frequency and two damping
-    parameters. The first damping parameter is the plasma damping and the second the damping at frequency
-    zero. Note that for the full dielectric response, this Drude contribution has to be added to eps_infinity
-    and any phonon contribution. 
-
-        eps = drude2(omega_p, gamma_p, gamma_0)
-    '''
-    def __init__(self, omega_p, gamma_p, gamma_0=None):
-        self.omega_p = omega_p
-        self.gamma_p = gamma_p
-        if gamma_0:
-            self.gamma_0 = gamma_0
-        else:
-            self.gamma_0 = gamma_p
-
-    def eps(self,w):
-        newW = np.where(w==0, 0.000567894, w)   # Avoid zeros to avoid devision by zero 
-        w = newW
-        return -((self.omega_p**2 + 1j*(self.gamma_p-self.gamma_0)*w)/(w*(w - 1j *self.gamma_0)))
-
-    def __call__(self, w):
-        return self.eps(w)
-
-def myMain():
-    # BaTiO3
-    data = [
-        [178.6, 8.02, 3.09800E-02],
-        [270.6, 24.00, 10.0800E-02],
-        [522.9, 1.20, 6.97200E-02]]
-    # Width (3rd parameter) is given in fraction of TO frequency
-
-    oscis = [simpleOsci(TO, Q, f*TO) for (TO, Q, f) in data]
-        
-    x = np.linspace(5,1000,num=1200)
-    epsInfinity = 5.25
-    eps = epsInfinity
-    for each in oscis:
-        eps += each(x)
-
-    # Now add Drude contribution:
-    eps += drude2(1200,60)(x)
-    plotDielectrics(x, eps)
-
-if __name__ == '__main__':
-	myMain()
diff --git a/libhreels/dielectrics20.py b/libhreels/dielectrics20.py
new file mode 100755
index 0000000..39b8ff1
--- /dev/null
+++ b/libhreels/dielectrics20.py
@@ -0,0 +1,242 @@
+# Testing dielectric models and their surface loss function
+import matplotlib.pyplot as plt
+import numpy as np
+from numpy import real, imag, sqrt
+from scipy import constants
+
+
+def doping2chargecarrierdensity(doping): #use doping in percentage by mass, not volume
+    '''Returns the charge carrier density for a given doping in percentage of mass.'''
+    return float(doping*3.31664067935517E+020*1E6) # doping[%] * charge carrier/cm^3 * 1E6 = n_e [m^-3] 
+
+def doping2plasmaFrequency(doping,epsInfinity=1.): #use doping in percentage by mass, not volume
+    '''Returns the plasma frequency for a given doping in percentage of mass.'''
+    eps_0 = constants.value("vacuum electric permittivity")
+    e = constants.value('elementary charge')
+    m_e = constants.value('electron mass')
+    c = constants.value('speed of light in vacuum') 
+    eps_r = epsInfinity
+    n_e = doping2chargecarrierdensity(doping)
+
+    w_P = np.sqrt(n_e*e*e/(eps_r*eps_0*m_e)) #Hz
+    w_P = w_P /1E+12 * 33.35641 #Hz -> THz -> cm^-1
+    return w_P 
+    
+
+def doping2surfacePlasma(doping,epsInfinity=1.):
+    '''Returns the surface plasma frequency in cm-1 for a doping 
+       given by the argument in cm-3'''
+    return np.sqrt(doping)*1.8817885780819758e-06/np.sqrt(1+epsInfinity)
+
+def loss(eps):
+    '''Returns the loss function for a given eps'''
+    return np.imag(eps) #HHE changed former sign
+
+def surfaceLoss(eps):
+    '''Returns the surface loss function for a given eps'''
+    return np.imag(-1/(1+eps)) #HHE changed former sign, according to Phd of FSc
+
+def reflectivity(eps):  # IR reflectivity
+    '''Returns the reflectivity for a given eps'''
+    sq = np.sqrt(eps)
+    a = np.abs((sq-1)/(sq+1))
+    return a*a
+
+def sigma(eps,w):       
+    '''Returns the complex conductivity for a given eps'''
+    return (eps-1)*w/1j
+
+def plotDielectrics(x,eps, title=" ", plot_show=True):
+    '''This method plots a given (x,eps)-dataset as Re/Im(eps), SurfaceLoss and Reflectivity 
+    '''
+    fig, axs = plt.subplots(3, 1, sharex=True)
+    fig.suptitle(str(title), fontsize=16)
+    axs[0].plot(x, np.imag(eps), label='Im( $\epsilon (\omega )$ )')
+    axs[0].plot(x, np.real(eps), label='Re( $\epsilon (\omega )$ )')
+    axs[0].legend()
+    axs[0].set_ylabel('Dielectric Function')
+
+    axs[1].plot(x, surfaceLoss(eps), lineStyle='-', label='Loss function')    
+    axs[1].set_ylabel('Surface Loss Function')
+    axs[1].set_ylim([-0.10,None])
+
+    axs[2].plot(x, reflectivity(eps))
+    axs[2].set_ylabel('Reflectivity')
+    axs[2].set_xlabel('Frequency')
+    axs[2].set_ylim([0.0,1])
+    axs[0].set_xlim(left=0, right=max(x))
+
+    if plot_show==True:
+        plt.show()
+
+class oscillator:
+    '''This defines epsilon of an oscillator with a given (wTO, gTO, wLO, gLO)
+    '''
+    def __init__(self, wTO=177., gTO=20., wLO=184., gLO=20.):
+        self.wTO = wTO
+        self.wLO = wLO
+        self.gammaTO = gTO
+        self.gammaLO = gLO
+
+    def eps(self,w):
+        nom = self.wLO*self.wLO - w*w - 1j*w*self.gammaLO   #sign changed according to gervais paper, formular 2 -> neg im(eps), therefore changed back to lambins kurosawa
+        denom = self.wTO*self.wTO - w*w - 1j*w*self.gammaTO #sign changed according to gervais paper, formular 2 -> neg im(eps), therefore changed back to lambins kurosawa
+        return nom/denom
+
+    def __call__(self, w):
+        return self.eps(w)
+
+class drude:
+    '''This defines an additive Drude component to a dielectric function: 
+    eps_drude = drude2(omega_p, gamma_p, gamma_0)
+    ... eps(omega) + eps_drude(omega)
+    '''
+    def __init__(self, omega_p, gamma_p, gamma_0):
+
+        self.omega_p = omega_p
+        self.gamma_p = gamma_p
+        self.gamma_0 = gamma_0
+
+        print("called drude with w_P, g_P, g_0:", omega_p, gamma_p, gamma_0)
+        
+
+    def eps(self,w):
+        newW = np.where(w==0, 0.000567894, w)   # Avoid zeros to avoid devision by zero 
+        w = newW
+        #print("Drude (x,y): ", w, -((self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p))/(w*w + 1j*w*self.gamma_0)))
+
+        nom = self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p)
+        denom = w*w + 1j*w*self.gamma_0 #sign changed according to Lambin notation
+
+        return -(nom/denom) #HHE changed 
+
+    def __call__(self, w):
+        return self.eps(w)
+
+    
+class cole_davidson:
+    '''This defines an additive Cole-Davidson component to a dielectric function: 
+    eps_cole_davidson = cole_davidson(omega_p, gamma_p, gamma_0)
+    ... eps(omega) + eps_drude(omega)
+    '''
+    def __init__(self, omega_p, gamma_p, gamma_0, beta):
+
+        self.omega_p = omega_p
+        self.gamma_p = gamma_p
+        self.gamma_0 = gamma_0
+        self.beta = beta
+
+        print("called coledavidson with w_P, g_P, g_0, beta:", omega_p, gamma_p, gamma_0, beta)
+    
+
+    def eps(self,w):
+        newW = np.where(w==0, 0.000567894, w)   # Avoid zeros to avoid devision by zero 
+        w = newW
+        #print("Drude (x,y): ", w, -((self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p))/(w*w + 1j*w*self.gamma_0)))
+        #return -((self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p))/(w*w + 1j*w*self.gamma_0)) #HHE changed 
+        
+        #nom = self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p) #very simple approach by just putting an exponent to denominator (works only for gamma_0=gamma_P)
+        #denom = (w*w - 1j*w*self.gamma_0)**self.beta  #sign changed according to gervais paper, formular 7
+
+        hilf = 1j * w * self.gamma_0 * (1-1j*w*(1/self.gamma_0))**(self.beta)
+
+        nom = self.omega_p**2 - 1j*w*(self.gamma_p) - w*w + hilf #unfortunately also the nominator changes due to cole-davidson
+        denom = hilf   #sign changed according to gervais paper, formular 7 -> did not match, changed back to lambin formularism
+
+
+        return -(nom/denom)
+
+    def __call__(self, w):
+        return self.eps(w)
+
+class cole_cole:
+    '''This defines an additive Cole-Davidson component to a dielectric function: 
+    eps_cole_cole = cole_cole(omega_p, gamma_p, gamma_0, beta)
+    ... 
+    '''
+    def __init__(self, omega_p, gamma_p, gamma_0, beta):
+
+        self.omega_p = omega_p
+        self.gamma_p = gamma_p
+        self.gamma_0 = gamma_0
+        self.beta = beta
+
+        print("called colecole with w_P, g_P, g_0, beta:", omega_p, gamma_p, gamma_0, beta)
+
+    def eps(self,w):
+        newW = np.where(w==0, 0.000567894, w)   # Avoid zeros to avoid devision by zero 
+        w = newW
+        #nom = self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p) #very simple approach by just putting an exponent to denominator (works only for gamma_0=gamma_P)
+        #denom = w*w + w*(1j*self.gamma_0)**self.beta
+
+        hilf = 1j**(self.beta+1) * w**(self.beta+1) * self.gamma_0**(1-self.beta)
+
+        nom = self.omega_p**2 + 1j*w*(self.gamma_0-self.gamma_p) - w*w - hilf #unfortunately also the nominator changes due to cole-cole 
+        denom = 1j*w*(self.gamma_0) - hilf   #sign changed according to lambin formularism
+
+        return -(nom/denom)
+
+    def __call__(self, w):
+        return self.eps(w)
+
+
+class simpleOscillator(oscillator):
+    '''This defines epsilon of an oscillator with a given (wPl, Q and gTO)
+    '''
+    def __init__(self, wPl, Q, gTO=20):
+        self.wPl = wPl
+        self.Q = Q
+        self.gammaTO = gTO
+
+    def eps(self,w):
+        nom = self.wPl*self.wPl*self.Q
+        denom = self.wPl*self.wPl - w*w - 1j*self.gammaTO*w #HHE changed, wrong sign of Im
+        return nom/denom
+
+class simpleDrude:
+    '''This defines epsilon of an oscillator with a given (wPl, gamma). gamma = gammaTO = gammaLO
+    '''
+    def __init__(self, wPL, gamma):
+        self.wPL = wPL
+        self.gamma = gamma
+
+    def eps(self,w):
+        return -(self.wPL*self.wPL)/(w*w-1j*w*self.gamma) #HHE changed 
+
+    def __call__(self, w):
+        return self.eps(w)
+
+
+
+def myMain():
+    # BaTiO3
+    simple_data = [
+        [178.6, 8.02, 3.09800E-02],
+        [270.6, 24.00, 10.0800E-02],
+        [522.9, 1.20, 6.97200E-02]]
+
+    data = [
+        [177.4 , 1.9262 , 184.003 , 9.718],
+        [272.84 , 93.3091 , 470.972 ,  14.31 ],
+        [506.379 , 42.60 , 739.651 , 33.044],
+    ]  
+        
+    x = np.linspace(0,1000,num=1200)
+    epsInfinity = 5.25
+
+    simpleoscis = [simpleOscillator(TO, Q, f*TO) for (TO, Q, f) in simple_data]
+    eps = epsInfinity
+    for each in simpleoscis:
+        eps += each(x) #sum
+    plotDielectrics(x, eps, title="Eps of BaTiO calced with simpleOscillator", plot_show=False)
+
+    oscis = [oscillator(wTO=a, wLO=c, gTO=b, gLO=d) for (a, b, c, d) in data]
+    eps2 = epsInfinity
+    for each in oscis:
+        eps2 *= each(x) #kurosawa
+    plotDielectrics(x, eps2, title="Eps of BaTiO calced with oscillator", plot_show=False)
+
+    plt.show()
+
+if __name__ == '__main__':
+    myMain()
diff --git a/libhreels/materials.json b/libhreels/materials.json
old mode 100644
new mode 100755
index 02518d7..bc95115
--- a/libhreels/materials.json
+++ b/libhreels/materials.json
@@ -79,7 +79,7 @@
         "gLO": [  3.09999,   4.62163,  25.0    ],
         "reference": "Gervais'93",
         "comment": "300 K",
-        "name": "SrTiO_3"
+        "name": "Gervais_SrTiO_3"
     },
     "Gervais_doped": {
         "eps": 5.01,
@@ -91,7 +91,7 @@
         "comment": "300 K",
         "name": "SrTiO_3"
     },
-	    "J0B04": {
+    "J0B04": {
         "eps": 5.2,
         "wTO": [60,    171.8, 531.97],
         "gTO": [80,    30,    17.706],
@@ -100,6 +100,35 @@
         "reference": "Fit to J0B04",
         "name": "SrTiO_3"
     },
+    "Fitted_EBE02" : {
+        "eps": 5.2,
+        "wTO": [94.85,      178.28,    528.921],
+        "gTO": [2.00,       9.14,       18.73],
+        "wLO": [176.49,     476.26,     833.7236],
+        "gLO": [10.43,      18.26 ,     52.63],
+        "reference": "Fit by HHE",
+        "name": "Fitted_EBE02_300K" 
+    },
+    "Fitted_EBE02_210914" : {
+        "eps": 3.024434,
+        "wTO": [147.877698,   175.0514,    531.3065],
+        "gTO": [5.02880219,   13.73305,    18.76442],
+        "wLO": [168.951344,   475.621265,  833.761677],
+        "gLO": [10.0004693,   19.75355,    60.70802],
+        "reference": "Fit by HHE, 0.05% doped, 300K, fitted with calcHREELS3, last updated: 210916",
+        "name": "Fitted_EBE02_300K" 
+    },
+    "Fitted_K7701_210916" : {
+        "eps": 4.57655596,
+        "wTO": [50.0211,    174.060581,  534.354046],
+        "gTO": [1.56852054, 8.17815492,  12.6232742],
+        "wLO": [171.56,     482.400957,  820.342514],
+        "gLO": [8.52832484, 21.0070097,  58.6519913],
+        "reference": "Fit by HHE, 0.05% doped, 114K, fitted with calcHREELS3, last updated: 210917",
+        "name": "Fitted_K7701_100K" 
+    },
+
+
     "STO_DEG1": {
         "eps": 5.14285,
         "wTO": [ 98.0    , 174.367  , 548.821, 0.0  ],
@@ -109,15 +138,6 @@
         "reference": "not working",
         "name": "SrTiO_3"
     },
-    "BTO": {
-        "eps": 5.1295,
-        "wTO": [177.4    , 272.84   , 506.379],
-        "gTO": [ 1.9262  ,  93.3091 ,  42.60 ],
-        "wLO": [184.003  , 470.972  , 739.651],
-        "gLO": [  9.718  ,  14.31   ,  33.044],
-        "reference": "BTO323",
-        "name": "BaTiO_3"
-    },
     "KTO": {
         "eps": 5.12878,
         "wTO": [91.0, 201.0, 548.0, 710.0, 752.0],
@@ -172,6 +192,15 @@
         "reference": "Irani'71, Ehrenreich'62, Furtak'75",
         "name": "Silver"
     },
+    "Ag4": {
+        "eps": 1.0,
+        "wTO": [0],
+        "gTO": [161.0],
+        "wLO": [31460],
+        "gLO": [161.0],
+        "reference": "Irani'71, Ehrenreich'62, Furtak'75",
+        "name": "Silver new"
+    },
     "Pt": {
         "eps": 1.0,
         "wTO": [-185541.0],
@@ -181,6 +210,16 @@
         "reference": "Weaver'75, Seignac'72",
         "name": "Platinum"
     },
+    "Pt4": {
+        "eps": 1.0,
+        "wTO": [0],
+        "gTO": [16134.0],
+        "wLO": [185541.0],
+        "gLO": [16134.0],
+        "reference": "Weaver'75, Seignac'72",
+        "name": "Platinum new"
+    },
+    
     "test": {
         "eps": 5.25,
         "wTO": [493.7,	-10.0],
diff --git a/libhreels/materials20.json b/libhreels/materials20.json
new file mode 100755
index 0000000..e9dee5f
--- /dev/null
+++ b/libhreels/materials20.json
@@ -0,0 +1,224 @@
+{
+    "NiO": {
+        "eps": 5.25,
+        "wTO": [393.7],
+        "gTO": [10.8],
+        "wLO": [584.7],
+        "gLO": [10.8],
+        "reference": "Schumann'22",
+        "name": "NiO"
+    },
+    "BaO": {
+        "eps": 3.7,
+        "wTO": [145.0],
+        "gTO": [46.0],
+        "wLO": [422.0],
+        "gLO": [56.0],
+        "reference": "Goian'18",
+        "name": "BaO"
+    },
+    "BaO_2": {
+        "eps": 3.7,
+        "wTO": [145.0],
+        "gTO": [46.0],
+        "wLO": [414.0],
+        "gLO": [56.0],
+        "reference": "...",
+        "name": "BaO"
+    },
+    "Willet": {
+        "eps": 4.12,
+        "wTO": [188.0, 427.0, 495.72, 650.79, 708.2],
+        "gTO": [0.4,   5.0,    3.8,   22.5,    55.3],
+        "wLO": [276.4, 596.1, 495.5,  744.1,  702.2],
+        "gLO": [3.7,    7.2,   3.8,   12.1,    66.0],
+        "reference": "Willet-Gies'14",
+        "name": "LaAlO_3"
+    },
+    "STO": {
+        "eps": 5.14285,
+        "wTO": [ 98.0    , 174.367  , 548.821  ],
+        "gTO": [ 62.488  ,   9.89216,  25.0    ],
+        "wLO": [171.679  , 475.624  , 817.369  ],
+        "gLO": [  6.11124,  29.9772 ,  60.0    ],
+        "reference": "Crandles'99",
+        "name": "SrTiO_3"
+    },
+    "Crandles99_2e18_80K": {
+        "eps": 5.16,
+        "wTO": [ 50.5  , 174.2 , 548.9  ],
+        "gTO": [ 16    ,   6.0 ,  10.0  ],
+        "wLO": [171.56 , 481.0 , 805.7  ],
+        "gLO": [  4.8  ,  5.35 ,  29.0  ],
+        "reference": "Crandles'99 2e18 80K",
+        "name": "SrTiO_3"
+    },
+    "Crandles99_2e18_300K": {
+        "eps": 5.14,
+        "wTO": [93.9831, 173.175,  543.346 ],
+        "gTO": [25.8272,  8.42197, 17.5385 ],
+        "wLO": [169.788, 474.634,  795.385 ],
+        "gLO": [ 4.9,     7.07977, 28.3571 ],
+        "reference": "Crandles'99 2e18 300K",
+        "name": "SrTiO_3"
+    },
+    "Crandles99_2e19_80K": {
+        "eps": 5.1,
+        "wTO": [50.0211, 173.071,  548.723],
+        "gTO": [34.8738, 5.00001,     10.0],
+        "wLO": [ 170.94, 493.881,  823.411],
+        "gLO": [4.69999, 15.3783,  52.6903],
+        "reference": "Crandles'99 2e19 80K",
+        "name": "SrTiO_3"
+    },
+    "Gervais": {
+        "eps": 5.2,
+        "wTO": [ 88.5533 , 175.999  , 543.0    ],
+        "gTO": [ 27.9999 ,   5.99999,  18.7496 ],
+        "wLO": [171.967  , 475.999  , 796.556  ],
+        "gLO": [  3.09999,   4.62163,  25.0    ],
+        "reference": "Gervais'93",
+        "comment": "300 K",
+        "name": "Gervais_SrTiO_3"
+    },
+    "Gervais_doped": {
+        "eps": 5.01,
+        "wTO": [ 93.0   , 175.99  , 547.99  ],
+        "gTO": [ 42.874 ,   8.9935,  18.999 ],
+        "wLO": [172.79  , 472.53  , 795.0   ],
+        "gLO": [  4.1918,   9.9999,  26.0   ],
+        "reference": "Gervais'93",
+        "comment": "300 K",
+        "name": "SrTiO_3"
+    },
+	"J0B04": {
+        "eps": 5.2,
+        "wTO": [60,    171.8, 531.97],
+        "gTO": [80,    30,    17.706],
+        "wLO": [170.9, 481,   814.92],
+        "gLO": [53.6,  13.3 , 36.497],
+        "reference": "Fit to J0B04",
+        "name": "SrTiO_3"
+    },
+    "Fitted_EBE02" : {
+        "eps": 5.2,
+        "wTO": [94.85,      178.28,    528.921],
+        "gTO": [2.00,       9.14,       18.73],
+        "wLO": [176.49,     476.26,     833.7236],
+        "gLO": [10.43,      18.26 ,     52.63],
+        "reference": "Fit by HHE",
+        "name": "Fitted_EBE02_300K" 
+    },
+    "Fitted_EBE02_210914" : {
+        "eps": 3.024434,
+        "wTO": [147.877698,   175.0514,    531.3065],
+        "gTO": [5.02880219,   13.73305,    18.76442],
+        "wLO": [168.951344,   475.621265,  833.761677],
+        "gLO": [10.0004693,   19.75355,    60.70802],
+        "reference": "Fit by HHE, 0.05% doped, 300K, last updated: 210916",
+        "name": "Fitted_EBE02_300K" 
+    },
+    "Fitted_K7701_210916" : {
+        "eps": 4.57655596,
+        "wTO": [50.0211,    174.060581,  534.354046],
+        "gTO": [1.56852054, 8.17815492,  12.6232742],
+        "wLO": [171.56,     482.400957,  820.342514],
+        "gLO": [8.52832484, 21.0070097,  58.6519913],
+        "reference": "Fit by HHE, 0.05% doped, 114K, last updated: 210917",
+        "name": "Fitted_K7701_100K" 
+    },
+
+
+    "STO_DEG1": {
+        "eps": 5.14285,
+        "wTO": [ 98.0    , 174.367  , 548.821, 0.0  ],
+        "gTO": [ 62.488  ,   9.89216,  25.0  , -100 ],
+        "wLO": [171.679  , 475.624  , 817.369, 200  ],
+        "gLO": [  6.11124,  29.9772 ,  60.0  , 0.0  ],
+        "reference": "not working",
+        "name": "SrTiO_3"
+    },
+    "BTO": {
+        "eps": 5.1295,
+        "wTO": [177.4    , 272.84   , 506.379],
+        "gTO": [ 1.9262  ,  93.3091 ,  42.60 ],
+        "wLO": [184.003  , 470.972  , 739.651],
+        "gLO": [  9.718  ,  14.31   ,  33.044],
+        "reference": "BTO323",
+        "name": "BaTiO_3"
+    },
+    "KTO": {
+        "eps": 5.12878,
+        "wTO": [91.0, 201.0, 548.0, 710.0, 752.0],
+        "gTO": [6.5,   6.0,   13.0, 130.0, 20.0],
+        "wLO": [186.0, 423.0,701.0, 750.0, 821.0],
+        "gLO": [6.0,   6.5,  130.0,  20.0,  13.0],
+        "reference": "Jandl'91",
+        "name": "KTaO_3"
+    },
+    "Massa97": {
+        "eps": 5.12878,
+        "wTO": [1317.9,    0.0,  181.8,  209.9,  330.5],
+        "gTO": [1500.5, 1170.0,  185.1,  321.8,  391.5],
+        "wLO": [1618.5,  900.3,   12.8,  829.7,   49.3],
+        "gLO": [3967.7,  689.4,    5.0,   41.9,   85.9],
+        "reference": "Massa'97",
+        "name": "NdNiO_3"
+    },
+    "Massa97_77K": {
+        "eps": 5.12878,
+        "wTO": [ 398.0,  430.4,  470.0,  561.1,  729.9,    0.0],
+        "gTO": [ 428.8,  435.8,  542.1,  567.8, 1108.5,  146.6],
+        "wLO": [ 149.2,   31.5,  254.5,  107.3, 1155.6, 1705.3],
+        "gLO": [ 887.6,   28.0,  290.8,  110.8, 1504.6, 2087.1],
+        "reference": "Massa'97",
+        "name": "NdNiO_3"
+    },
+    "S2R1O4": {
+        "eps": 5.5,
+        "wTO": [195,  369,     412.5,    466 ],
+        "gTO": [9.2,   18,      17.1,     18 ],
+        "wLO": [250, 400,       450,    600],
+        "gLO": [9.2,   18,      17.1,     18 ],
+        "reference": "Farbe der Ruthenate",
+        "name": "SRO-214"
+    },
+    "Ag": {
+        "eps": 1.0,
+        "wTO": [0],
+        "gTO": [161.0],
+        "wLO": [31460.0],
+        "gLO": [161.0],
+        "reference": "Irani'71, Ehrenreich'62, Furtak'75",
+        "name": "Silver"
+    },
+    "Pt": {
+        "eps": 1.0,
+        "wTO": [0],
+        "gTO": [16134.0],
+        "wLO": [185541.0],
+        "gLO": [16134.0],
+        "reference": "Weaver'75, Seignac'72",
+        "name": "Platinum"
+    },
+    "test": {
+        "eps": 5.25,
+        "wTO": [493.7,	-10.0],
+        "gTO": [10.8, 	-5.0],
+        "wLO": [584.7, 	1],
+        "gLO": [10.8, 	1],
+        "reference": "for playing",
+        "name": "test"
+    },
+    "Vacuum": {
+        "eps": 1.0,
+        "wTO": [1000],
+        "gTO": [100],
+        "wLO": [1001],
+        "gLO": [100],
+        "reference": "...",
+        "name": "vacuum"
+    }
+}
+
+
diff --git a/libhreels/myEels20.cpython-38-x86_64-linux-gnu.so b/libhreels/myEels20.cpython-38-x86_64-linux-gnu.so
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HcmV?d00001

diff --git a/pyproject.toml b/pyproject.toml
index 853c051..bea482e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "libhreels"
-version = "1.4.0"
+version = "2.0.0"
 description = "Handling, simulating, and plotting HREELS and Auger spectroscopy data"
 authors = ["Wolf Widdra <wolf.widdra@physik.uni-halle.de>"]
 include = ["*./libhreels/*"]
@@ -27,12 +27,12 @@ pytest = "^5.2"
 
 [tool.poetry.scripts]
 dielectrics = "libhreels.dielectrics:myMain"
-calchreels = "libhreels.calcHREELS:myMain"
+calchreels = "libhreels.calcHREELS20:myMain"
 viewhreelstest = "libhreels.ViewHREELS:myMain"
 
 [tool.poetry.plugins."gui_scripts"]
 viewauger = "libhreels.ViewAuger:myMain"
-viewhreels = "libhreels.ViewHREELS:myMain"
+viewhreels = "libhreels.ViewHREELS20:myMain"
 
 [build-system]
 requires = ["poetry>=0.12"]
-- 
GitLab