modified fortran code for extended Drude

libhreels/calcHREELS.py

@@ -14,6 +14,7 @@ if not (sys.version.startswith('3.6') or sys.version.startswith('3.8')):
 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)')			
 
@@ -61,6 +62,9 @@ def addDrude(wPlasma, gPlasma, 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]
@@ -139,6 +143,25 @@ class lambin:
             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
@@ -161,6 +184,14 @@ class lambin:
             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

pyproject.toml

 [tool.poetry]
 name = "libhreels"
-version = "1.1.4"
+version = "1.2.0"
 description = "Handling, simulating, and plotting HREELS and Auger spectroscopy data"
 authors = ["Wolf Widdra <wolf.widdra@physik.uni-halle.de>"]
 include = ["*./libhreels/*"]