From e3db4459c0f94ea48a583418a1bd11d5ca9440c3 Mon Sep 17 00:00:00 2001
From: e3fm8 <wolf.widdra@physik.uni-halle.de>
Date: Sat, 16 Jan 2021 19:47:32 +0100
Subject: [PATCH] V1.1.4 additive Drude response corrected!
---
libhreels/HREELS.py | 10 +++++++---
libhreels/ViewAuger.py | 4 ++--
libhreels/ViewHREELS.py | 4 ++--
libhreels/calcHREELS.py | 11 ++++++++---
libhreels/dielectrics.py | 28 +++++++++++++++++++++-------
libhreels/mod_doeels.mod | Bin 1846 -> 1886 bytes
pyproject.toml | 2 +-
7 files changed, 41 insertions(+), 18 deletions(-)
diff --git a/libhreels/HREELS.py b/libhreels/HREELS.py
index e68634d..6778f2e 100644
--- a/libhreels/HREELS.py
+++ b/libhreels/HREELS.py
@@ -65,16 +65,20 @@ def HREELS_elog_Dictionary(file, path):
class HREELS:
"""This class handles HREELS data and their plotting. """
path = "\\\\backup-ep3\\BackUp02\\0_experiments\\EELS-PC4\HREELS\\gph_dat\\"
- pathSav = "\\\\backup-ep3\\BackUp02\\0_experiments\\EELS-PC4\HREELS\\BATCH\\sav"
+ pathSav = "\\\\backup-ep3\\BackUp02\\0_experiments\\EELS-PC4\HREELS\\BATCH\\sav\\"
# path = "./"
- def __init__(self, _filename, datapath=path, dataSav=pathSav, scan=-1):
+ def __init__(self, _filename, datapath=path, dataSav=" ", scan=-1):
+ # def __init__(self, _filename, datapath=path, dataSav=pathSav, scan=-1):
global eV2cm
eV2cm = 8065.6
self.maxIntensity = 1.
if scan < 0:
self.datapath = myPath(datapath)
else:
- self.datapath = myPath(dataSav)
+ if dataSav == " ":
+ self.datapath = myPath(datapath+"..\\BATCH\\sav\\")
+ else:
+ self.datapath = myPath(dataSav)
print('Directory {} is used to access individual scans.'.format(dataSav))
_filename += '.{:03.0f}'.format(scan)
print('File {} is used.'.format(_filename))
diff --git a/libhreels/ViewAuger.py b/libhreels/ViewAuger.py
index 47d32c0..7e02fa0 100644
--- a/libhreels/ViewAuger.py
+++ b/libhreels/ViewAuger.py
@@ -17,8 +17,8 @@ hhPath = hh.__path__[0]
from libhreels.Auger import Auger
# fix HighRes Displays
-QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_EnableHighDpiScaling, True)
-QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_UseHighDpiPixmaps, True)
+# QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_EnableHighDpiScaling, True)
+# QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_UseHighDpiPixmaps, True)
class Auger_Window(QtWidgets.QMainWindow):
diff --git a/libhreels/ViewHREELS.py b/libhreels/ViewHREELS.py
index 4fdca54..abcc812 100644
--- a/libhreels/ViewHREELS.py
+++ b/libhreels/ViewHREELS.py
@@ -19,8 +19,8 @@ import argparse
import libhreels.NoExpLogbook as lgb
# fix HighRes Displays
-QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_EnableHighDpiScaling, True)
-QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_UseHighDpiPixmaps, True)
+# QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_EnableHighDpiScaling, True)
+# QtWidgets.QApplication.setAttribute(QtCore.Qt.AA_UseHighDpiPixmaps, True)
class HREELS_Window(QtWidgets.QMainWindow):
""" fill in some initial data """
diff --git a/libhreels/calcHREELS.py b/libhreels/calcHREELS.py
index 948c859..5bdd9e9 100644
--- a/libhreels/calcHREELS.py
+++ b/libhreels/calcHREELS.py
@@ -53,10 +53,14 @@ def importMaterials(string='', path=libDir):
def addDrude(wPlasma, gPlasma, material):
- ''' Adds a Drude response and returns a dictionary with all phonon parameters for the material provided
- as 3rd argument.
+ ''' 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).
try:
if len(newMaterial['wTO']) > 0:
newMaterial['wTO'] += [-1*wPlasma]
@@ -167,9 +171,10 @@ def myMain():
film1 = lambin(film=[[oxide,d],[substrate,1000.]])
# xs, spectrum = film1.calcSurfaceLoss(x)
xs, spectrum = film1.calcHREELS(x, normalized=True)
- plt.plot(xs,spectrum, label=d)
+ 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__':
diff --git a/libhreels/dielectrics.py b/libhreels/dielectrics.py
index 38c49ec..5a98d67 100644
--- a/libhreels/dielectrics.py
+++ b/libhreels/dielectrics.py
@@ -76,25 +76,37 @@ class simpleOsci(oscillator):
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):
- return 1. - (self.wPL*self.wPL)/(w*w - 1j*self.gamma*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:
- '''This defines an additive Drude component to a dielectric function:
- eps_drude = drude2(omega_p, gamma_p, gamma_0)
- ... eps(omega) + eps_drude(omega)
+ '''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):
+ def __init__(self, omega_p, gamma_p, gamma_0=None):
self.omega_p = omega_p
self.gamma_p = gamma_p
- self.gamma_0 = gamma_0
+ 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
@@ -114,12 +126,14 @@ def myMain():
oscis = [simpleOsci(TO, Q, f*TO) for (TO, Q, f) in data]
- x = np.linspace(0,1000,num=1200)
+ 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__':
diff --git a/libhreels/mod_doeels.mod b/libhreels/mod_doeels.mod
index da9db7080b19394948d95c96b304783a21845be8..221c658ae96d0bbceb9a3785c8fc2508c6090133 100644
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diff --git a/pyproject.toml b/pyproject.toml
index e48a3f6..1ca0fd6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
[tool.poetry]
name = "libhreels"
-version = "1.1.3"
+version = "1.1.4"
description = "Handling, simulating, and plotting HREELS and Auger spectroscopy data"
authors = ["Wolf Widdra <wolf.widdra@physik.uni-halle.de>"]
include = ["*./libhreels/*"]
--
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