diff --git a/libhreels/README.md b/libhreels/README.md
new file mode 100755
index 0000000000000000000000000000000000000000..1c6ae5c58f71c022695d132b76f816eb67301755
--- /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 5184c1ef186f696163dc21f2f6cb7b9467e04ffa..0000000000000000000000000000000000000000
--- 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 b3000e031383a2a427659344e567760b5a5c88b2..0000000000000000000000000000000000000000
--- 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 785ecd6f7713f0bbbcb1ebd9344726cb0b59d2ab..2c0715aa067994b4ae05973c786e334a9689f8cd
--- 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 5a98d6798f5fcbf630e2f2ff7f77963a98afbc1e..0000000000000000000000000000000000000000
--- 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 0000000000000000000000000000000000000000..39b8ff1527386f4a275faba7b0b3605edaa0007f
--- /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 02518d7fed00d079c21a93c412d12297a6dcecab..bc95115f29de261cc59ee045862b0d8d2cba7320
--- 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 0000000000000000000000000000000000000000..e9dee5f28379396c96c37cbe7c2e5e8bf95a207a
--- /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
new file mode 100755
index 0000000000000000000000000000000000000000..59bf896c1432e147d62c4476225db64664fc9923
Binary files /dev/null and b/libhreels/myEels20.cpython-38-x86_64-linux-gnu.so differ
diff --git a/pyproject.toml b/pyproject.toml
index 853c05196388c2cb8a949a8c3f4160b562baad7e..bea482e9c73419dc3812a20053ce1225d9561ded 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"]