From 5bc8bb87b3f69c02b6bb9f9f8c2a6e71365dd249 Mon Sep 17 00:00:00 2001
From: kamischi <karl-michael.schindler@web.de>
Date: Thu, 18 Apr 2024 17:53:59 +0200
Subject: [PATCH] fix until run HREELS.py and dielectrics.py
calcHREELS.py to be done.
---
...e between myEels2.f90 and MyEels3.f90 .txt | 28 +
...e between myEels3.f90 and myEels4.f90 .txt | 9 +
Python code/HREELS.py | 11 +-
.../{calcHREELS.py => calcHREELS kms?.py} | 0
Python code/calcHREELS20.py | 301 ++
Python code/data/gph_dat/I2L02.GPH | 2623 +++++++++++++++++
Python code/{ => data}/materials.json | 0
Python code/dielectrics.py | 6 +-
Python code/{myEels3cole.f90 => myEels20.f90} | 32 +-
Python code/output/I2L02 .png | Bin 0 -> 35201 bytes
Python code/output/dielectrics.png | Bin 0 -> 44709 bytes
11 files changed, 2984 insertions(+), 26 deletions(-)
create mode 100644 Python code/Difference between myEels2.f90 and MyEels3.f90 .txt
create mode 100644 Python code/Difference between myEels3.f90 and myEels4.f90 .txt
rename Python code/{calcHREELS.py => calcHREELS kms?.py} (100%)
create mode 100755 Python code/calcHREELS20.py
create mode 100755 Python code/data/gph_dat/I2L02.GPH
rename Python code/{ => data}/materials.json (100%)
rename Python code/{myEels3cole.f90 => myEels20.f90} (98%)
create mode 100644 Python code/output/I2L02 .png
create mode 100644 Python code/output/dielectrics.png
diff --git a/Python code/Difference between myEels2.f90 and MyEels3.f90 .txt b/Python code/Difference between myEels2.f90 and MyEels3.f90 .txt
new file mode 100644
index 0000000..1cd301a
--- /dev/null
+++ b/Python code/Difference between myEels2.f90 and MyEels3.f90 .txt
@@ -0,0 +1,28 @@
+% Date: 2024-04-18 15:37:15 - 3 differences
+% /Users/michael/Developer/EELS2 git-svn/EELS2/Python code/myEels2.f90
+% /Users/michael/Developer/EELS2 git-svn/EELS2/Python code/myEels3.f90
+% Use up and down arrows to move through differences, ⌃⌥-left and ⌃⌥-right to patch changes from one window to the other.
+978c978,979
+< if (osc(1,j) > 0.) then ! positive TO mode: 'Kurosa' form
+---
+>
+> if (osc(1,j) > 0.) then ! positive TO mode: 'Kurosawa' form: _Multiplicative_ phonon mode
+
+982,987c983,988
+< else ! Negative TO mode means: treat as term added to epsilon
+< if (osc(3,j) > 0) then ! it is a Lorentz oscillator
+< addeps = addeps + osc(1,j)**2 * osc(2,j) /dcmplx(osc(1,j)**2 + wn2, wn*osc(3,j))
+< else ! it is a Drude term
+< addeps = addeps - osc(1,j)**2/dcmplx(wn2, -1*wn*osc(3,j))
+< end if
+---
+>
+> else if (osc(1,j) < 0.) then! Negative TO mode means: _Additive_ Lorentz oscillator with Q
+> addeps = addeps + osc(1,j)**2 * osc(2,j) /dcmplx(osc(1,j)**2 + wn2, wn*osc(3,j))
+>
+> else ! osc(1,j) = 0 -> it is a Drude term
+> addeps = addeps - dcmplx(osc(1,j+m)**2, wn*(osc(3,j)-osc(3,j+m))) /dcmplx(wn2, wn*osc(3,j))
+
+988a990
+>
+
diff --git a/Python code/Difference between myEels3.f90 and myEels4.f90 .txt b/Python code/Difference between myEels3.f90 and myEels4.f90 .txt
new file mode 100644
index 0000000..cb7a99c
--- /dev/null
+++ b/Python code/Difference between myEels3.f90 and myEels4.f90 .txt
@@ -0,0 +1,9 @@
+% Date: 2024-04-18 15:39:59 - 1 difference
+% /Users/michael/Developer/EELS2 git-svn/EELS2/Python code/myEels3.f90
+% /Users/michael/Developer/EELS2 git-svn/EELS2/Python code/myEels4.f90
+% Use up and down arrows to move through differences, ⌃⌥-left and ⌃⌥-right to patch changes from one window to the other.
+993c993
+< eps(l) = epsinf(l) * nomi / deno + addeps
+---
+> eps(l) = epsinf(l) * (nomi / deno + addeps) ! brackets changed by HHe 230915
+
diff --git a/Python code/HREELS.py b/Python code/HREELS.py
index 75093c6..6663755 100755
--- a/Python code/HREELS.py
+++ b/Python code/HREELS.py
@@ -13,13 +13,6 @@ from matplotlib.transforms import offset_copy
# from pylab import figure
from matplotlib.pyplot import figure
-if os.name == 'nt':
- diskd = 'D:\\'
-elif os.name == 'posix':
- diskd = '/mnt/d/'
-else:
- print('Define diskd! System not known ...')
-
def myPath(path):
'''Convert any Windows or Linux path to a Linux path. Adds a slash at the end, if missing.'''
if path == None:
@@ -481,7 +474,7 @@ class HREELS:
def myMain():
fig = None
- datapath = diskd+ "/Data/Python/HREELS/expHREELS/data"
+ datapath = "data/gph_dat/"
data1 = HREELS("I2L02",datapath)
if data1.valid:
data1.info()
@@ -499,4 +492,4 @@ def myMain():
if __name__ == '__main__':
- myMain()
\ No newline at end of file
+ myMain()
diff --git a/Python code/calcHREELS.py b/Python code/calcHREELS kms?.py
similarity index 100%
rename from Python code/calcHREELS.py
rename to Python code/calcHREELS kms?.py
diff --git a/Python code/calcHREELS20.py b/Python code/calcHREELS20.py
new file mode 100755
index 0000000..eccf213
--- /dev/null
+++ b/Python code/calcHREELS20.py
@@ -0,0 +1,301 @@
+#!/usr/bin/env python3
+import numpy as np
+import json
+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__))
+
+try:
+ from libhreels import myEels20 as LambinEELS # wrapper for myEels20.f90
+ from libhreels import myBoson as LambinBoson # wrapper for myBoson.f90
+except:
+ print('myEels20 and MyBoson are not available here (Check your version)')
+ print('''Make sure the Fortran routines 'myEels20' and 'myBoson'
+ have been complied with the proper f2py for the right python version!!''')
+ print('\n\n\n')
+
+# 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),'materials20.json')
+ with open(file) as json_file:
+ 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(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)
+ try:
+ if len(newMaterial['wTO']) > 0:
+ newMaterial['wTO'] += [0.]
+ newMaterial['gTO'] += [gTOPlasma]
+ newMaterial['wLO'] += [wLOPlasma]
+ newMaterial['gLO'] += [gLOPlasma]
+ if newMaterial.get('Q'):
+ newMaterial['Q'] += [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; Qdummy = []
+ 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'])
+ qList = layer[0].get('Q')
+ if qList:
+ Q.extend(layer[0]['Q'])
+ Q.extend(len(layer[0]['Q'])*[0.])
+ else:
+ Q.extend(2* len(layer[0]['wTO'])*[0.])
+ self.listNOsci.append(nTO)
+
+ if len(allTO)!=sum(self.listNOsci) or len(allgTO)!=sum(self.listNOsci):
+ print('Error in materials: ', layer[0])
+ if len(Q)!=sum(self.listNOsci) :
+ print('Error in materials (Check Q): ', layer[0])
+ self.wOsc = np.array(allTO)
+ self.gOsc = np.array(allgTO)
+ self.osc = np.array([self.wOsc, np.array(Q), self.gOsc])
+ # print('[self.wOsc, np.array(Q), self.gOsc]: \n',self.osc)
+ 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 calcHREELS(self,x, normalized=True, areanormalized=False):
+ 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])
+ 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):
+ 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 myMain():
+ import matplotlib.pyplot as plt
+ import numpy as np
+ import os
+ from libhreels import dielectrics20 as dielectrics
+
+ x = np.linspace(-100.,1000,400)
+ material = {'eps': 1.,
+ 'wTO': [-200, -750],
+ 'gTO': [ 12, 8],
+ 'wLO': [ 1, 1], # this parameter is irrelvant if wTO is negativ
+ 'gLO': [ 1, 1], # this parameter is irrelvant if wTO is negativ
+ 'Q' : [ 10, 15]}
+ material2 = {'eps': 1.,
+ 'wTO': [-200, -750],
+ 'gTO': [ 12, 8],
+ 'wLO': [ 1, 1], # this parameter is irrelvant if wTO is negativ
+ 'gLO': [ 1, 1], # this parameter is irrelvant if wTO is negativ
+ 'Q' : [ 0.1, 15]}
+ material3 = {'eps': 1.,
+ 'wTO': [-200, -750, 0],
+ 'gTO': [ 12, 8, 50],
+ 'wLO': [ 1, 1, 2000], # this parameter is irrelvant if wTO is negativ
+ 'gLO': [ 1, 1, 50], # this parameter is irrelvant if wTO is negativ
+ 'Q' : [ 10, 15, 0]}
+
+ film1 = lambin(film=[[material,10000.]])
+ film2 = lambin(film=[[material2,10000.]])
+ film3 = lambin(film=[[material3,10000.]])
+ eps3= film3.calcEps(x)[0]
+ eps2= film2.calcEps(x)[0]
+ eps = film1.calcEps(x)[0]
+ plt.plot(x,np.real(eps))
+ plt.plot(x,np.real(eps2))
+ plt.plot(x,np.real(eps3))
+
+ ############# Comparison with dielectrics ################
+ osci1 = dielectrics.simpleOscillator(material3['wTO'][0],
+ material3['Q' ][0],
+ gTO=material3['gTO'][0])
+ osci2 = dielectrics.simpleOscillator(material3['wTO'][1],
+ material3['Q' ][1],
+ gTO=material3['gTO'][1])
+ drude = dielectrics.drude(material3['wLO'][2],material3['gTO'][2],material3['gLO'][2])
+ epsInfinity = material3['eps']
+ eps_dielectrics = epsInfinity * (osci1(x) + osci2(x) + (1 + drude(x)))
+ plt.plot(x,np.real(eps_dielectrics),linestyle='dotted')
+
+
+
+ plt.ylabel(r'$Re(\epsilon)$')
+ plt.xlabel('Energy Loss (cm$^{-1}$)')
+ plt.xlim(left=5)
+ # plt.ylim(-6000,6000)
+
+ plt.text(0.99, 0.01,os.path.basename(__file__), fontsize=10, ha='right', va='bottom', transform=plt.gcf().transFigure)
+ output_filename = os.path.splitext(__file__)[0] + '.png'
+ plt.savefig(output_filename)
+
+ plt.show()
+
+ plt.plot(x,np.imag(eps))
+ plt.plot(x,np.imag(eps2))
+ plt.plot(x,np.imag(eps3))
+ plt.plot(x,np.imag(eps_dielectrics))
+ plt.xlim(left=0)
+ plt.ylim(-1500,1500)
+ plt.show()
+
+ # plt.plot(x,np.imag(dielectrics.sigma(eps,x)))
+ # plt.plot(x,np.imag(dielectrics.sigma(eps2,x)))
+ # plt.plot(x,np.imag(dielectrics.sigma(eps3,x)))
+ # plt.xlim(left=0)
+ # plt.ylim(-1500,1500)
+ # plt.show()
+
+ xs, spectrum = film3.calcHREELS(x,normalized=True,areanormalized=False)
+ plt.plot(xs[:-1],spectrum[:-1], label='normalized=False')
+ plt.show()
+
+ material4 = {'eps': 1.,
+ 'wTO': [ 200, 750, 0],
+ 'gTO': [ 12, 8, 50],
+ 'wLO': [ 600, 950, 2000],
+ 'gLO': [ 10, 10, 50],
+ 'Q' : [ 10, 15, 0]}
+
+ # material4 = {'eps': 1.,
+ # 'wTO': [ 200, 750, 0],
+ # 'gTO': [ 12, 8, 50],
+ # 'wLO': [ 300, 950, 2000],
+ # 'gLO': [ 10, 10, 50]}
+
+
+ film4 = lambin(film=[[material4,10000.]])
+ xs, spectrum = film4.calcHREELS(x,normalized=True,areanormalized=False)
+ plt.plot(xs[:-1],spectrum[:-1], label='normalized=False')
+ plt.show()
+
+if __name__ == '__main__':
+ myMain()
\ No newline at end of file
diff --git a/Python code/data/gph_dat/I2L02.GPH b/Python code/data/gph_dat/I2L02.GPH
new file mode 100755
index 0000000..bb6c7d3
--- /dev/null
+++ b/Python code/data/gph_dat/I2L02.GPH
@@ -0,0 +1,2623 @@
+%%%%% 001 # General data
+ 6.10 2.00 DELTA FFFFFDE0 # P-Version, C-Version, Type
+22.02.2019 11:25 # Date, Time
+%%%%% 010 # Comment
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+%%%%% 018 #
+0 # 50V Scan state
+%%%%% 002 # Modul data
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+D:\DATEN\HREELS\BATCH\SAV\I2L02a # Filename Export Measure Values
+D:\DATEN\HREELS\BATCH\SAV\I2L02av # Filename Export Average Values
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+%%%%% ENDE # end of file
diff --git a/Python code/materials.json b/Python code/data/materials.json
similarity index 100%
rename from Python code/materials.json
rename to Python code/data/materials.json
diff --git a/Python code/dielectrics.py b/Python code/dielectrics.py
index 6438a9f..959e99a 100755
--- a/Python code/dielectrics.py
+++ b/Python code/dielectrics.py
@@ -51,12 +51,12 @@ def plotDielectrics(x,eps, title=" ", plot_show=True):
'''
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].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].plot(x, surfaceLoss(eps), linestyle='-', label='Loss function')
axs[1].set_ylabel('Surface Loss Function')
axs[1].set_ylim([-0.10,None])
diff --git a/Python code/myEels3cole.f90 b/Python code/myEels20.f90
similarity index 98%
rename from Python code/myEels3cole.f90
rename to Python code/myEels20.f90
index c250a8e..28d9539 100755
--- a/Python code/myEels3cole.f90
+++ b/Python code/myEels20.f90
@@ -12,7 +12,7 @@ subroutine doeels (e0, theta, phia, phib, wmin, wmax, dw, &
! *
! * It is based on the work of Lambin'90 and modified for the use *
! * within python *
-! * (KMS and WFW, Martin-Luther-Universität Halle-Wittenberg) * *
+! * (KMS and WFW, Martin-Luther-Universitaet Halle-Wittenberg) * *
! ******************************************************************
implicit none
@@ -20,10 +20,10 @@ subroutine doeels (e0, theta, phia, phib, wmin, wmax, dw, &
integer, parameter :: nt = 5
double precision, intent(in) :: e0, theta, phia, phib, wmin, wmax, dw
- double precision, intent(in) :: thick(name_size), epsinf(name_size), osc(3, osc_size)
- character*10, intent(in) :: name(name_size)
- character*10, intent(in) :: contrl, mode
integer, intent(in) :: name_size, osc_size, neps
+ double precision, intent(in) :: thick(name_size), epsinf(name_size), osc(3, osc_size)
+ character, intent(in) :: name(10, name_size)
+ character, intent(in) :: contrl(10), mode(10)
integer, intent(in) :: wn_array_size
integer, intent(in) :: layers, nper, nos(name_size)
double precision, intent(out) :: wn_array(wn_array_size), f_array(wn_array_size)
@@ -44,11 +44,11 @@ subroutine doeels (e0, theta, phia, phib, wmin, wmax, dw, &
ru, um, dlimf, wn, user, ration
common / mulayr / argmin, argmax, epsmac, flag
+ data aerr / 0.0d0 /, rerr / 1.0d-06 /, f / 0.0d0 /, f1 / 0.0d0 /
+
!if (present(debug)) debug = .True.
debugFirstRun = .True.
- data aerr / 0.0d0 /, rerr / 1.0d-06 /, f / 0.0d0 /, f1 / 0.0d0 /
-
! *** machine-dependent constants
! *** epsmac + 1.0 = epsmac , cosh(argmin) = 1.0 , tanh(argmax) = 1.0
flag = 1
@@ -234,7 +234,9 @@ subroutine quanc8(fun, a, b, abserr, relerr, result, errest, nofun, flag, eps, d
! left to do when the limit on nofun was approached.
implicit none
+
external fun
+
double precision :: fun
double precision, intent(in) :: a
double precision, intent(in) :: b
@@ -552,9 +554,9 @@ double precision function fint1(u, eps, d, layers, nper, eps_size)
double precision, intent(in) :: u
+ integer, intent(in) :: layers, nper, eps_size
double precision, intent(in) :: d(eps_size)
double complex, intent(in) :: eps(eps_size)
- integer, intent(in) :: layers, nper, eps_size
logical :: ration, user
double precision :: acoef, bcoef, ccoef, cospsi, den, dif, dlimf, e, elleps
@@ -611,9 +613,9 @@ double precision function fint2(u, eps, d, layers, nper, eps_size)
double precision, intent(in) :: u
+ integer, intent(in) :: layers, nper, eps_size
double precision, intent(in) :: d(eps_size)
double complex, intent(in) :: eps(eps_size)
- integer, intent(in) :: layers, nper, eps_size
logical :: ration, user
double precision :: a, arg, b, b2, c, ccoef, cospsi, dlimf, elleps, phi
@@ -672,9 +674,9 @@ double precision function fint3(u, eps, d, layers, nper, eps_size)
double precision, intent(in) :: u
+ integer, intent(in) :: layers, nper, eps_size
double precision, intent(in) :: d(eps_size)
double complex, intent(in) :: eps(eps_size)
- integer, intent(in) :: layers, nper, eps_size
logical :: ration, user
double precision :: a, arg, b, ccoef, cospsi, dlimf, elleps, phi1, phi2
@@ -949,7 +951,8 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
! * the present frequency wn (in cm**-1) *
! ******************************************************************
- ! implicit none
+ implicit none
+
integer, intent(in) :: nLayer
integer, dimension(nLayer),intent(in) :: nos
integer, intent(in) :: osc_size
@@ -962,8 +965,9 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
double complex :: nomi, deno, addeps
double precision :: wn2, b
- integer :: flag
+ integer j, k, l, m
logical debugFirstRun
+
common /control/ debugFirstRun
j = 0
@@ -982,7 +986,7 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
deno =deno * (osc(1,j)**2 - wn * dcmplx( wn, osc(3,j) ) )
else if (osc(1,j) < 0.) then! Negative TO mode means: _Additive_ Lorentz oscillator with Q
- addeps = addeps + osc(1,j)**2 * osc(2,j) /dcmplx(osc(1,j)**2 + wn2, wn*osc(3,j))
+ addeps = addeps + osc(1,j)**2 * osc(2,j) /dcmplx(osc(1,j)**2 - wn2, -1*wn*osc(3,j)) ! Sign of imaginary part changed (WFW)
else ! osc(1,j) = 0 -> it is a Drude term
addeps = addeps - dcmplx(osc(1,j+m)**2, wn*(osc(3,j)-osc(3,j+m))) /dcmplx(wn2, wn*osc(3,j))
@@ -990,10 +994,10 @@ subroutine seteps(nos, osc_size, osc, epsinf, wn, nLayer, eps)
enddo
j = j+m ! we have already looped over the LO modes, therefore increase the index
- eps(l) = epsinf(l) * nomi / deno + addeps
+ eps(l) = epsinf(l) * (nomi / deno + addeps) ! brackets changed by HHe 230915
enddo
debugFirstRun = .false.
return
end subroutine seteps
-end module mod_doeels
\ No newline at end of file
+end module mod_doeels
diff --git a/Python code/output/I2L02 .png b/Python code/output/I2L02 .png
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--
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