From e13596250345944175943f70178a8245ebc734a7 Mon Sep 17 00:00:00 2001 From: e3fm8 <wolf.widdra@physik.uni-halle.de> Date: Fri, 22 Jan 2021 16:21:14 +0100 Subject: [PATCH] more comments --- libhreels/calcHREELS3.py | 206 ++++++++++++++++++ .../myEels3.cpython-38-x86_64-linux-gnu.so | Bin 404840 -> 404840 bytes libhreels/myEels3.f90 | 11 +- 3 files changed, 213 insertions(+), 4 deletions(-) create mode 100644 libhreels/calcHREELS3.py diff --git a/libhreels/calcHREELS3.py b/libhreels/calcHREELS3.py new file mode 100644 index 0000000..785ecd6 --- /dev/null +++ b/libhreels/calcHREELS3.py @@ -0,0 +1,206 @@ +#!/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 . import myEels3 as LambinEELS # wrapper for myEels3.f90 + from libhreels import myBoson as LambinBoson # wrapper for myBoson.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 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 myMain(): + import matplotlib.pyplot as plt + import numpy as np + from copy import deepcopy + import os + + x = np.linspace(-100.,900,1100) + + material = {'eps': 4., + 'wTO': [0], 'gTO': [20], 'wLO': [598.7], 'gLO': [20], + } + + film1 = lambin(film=[[material,10000.]]) + film1.temperature = 100 + xs, spectrum = film1.calcSurfaceLoss(x) + plt.plot(xs,spectrum) + + # pureDrude = {'eps': 4., + # 'wTO': [-400], 'gTO': [-20], 'wLO': [0], 'gLO': [0], + # } + # film2 = lambin(film=[[pureDrude,10000.]]) + # film2.temperature = 100 + # xs, spectrum = film2.calcSurfaceLoss(x) + # plt.plot(xs,spectrum,'g-.', label='pure Drude 400') + + + plt.ylabel('Surface Loss') + plt.xlabel('Energy Loss (cm$^{-1}$)') + plt.legend(title=r'Plasma frequency') + + 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() + + +if __name__ == '__main__': + myMain() \ No newline at end of file diff --git a/libhreels/myEels3.cpython-38-x86_64-linux-gnu.so 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positive TO mode: 'Kurosa' form + + if (osc(1,j) > 0.) then ! positive TO mode: 'Kurosawa' form: _Multiplicative_ phonon mode b = wn/osc(1, j+m) nomi = nomi * osc(1, j+m)**2 * (1.0 - b * dcmplx(b, osc(3,j+m)/osc(1, j+m)) ) deno =deno * (osc(1,j)**2 - wn * dcmplx( wn, osc(3,j) ) ) - else if (osc(1,j) < 0.) then! Negative TO mode means: treat as term added to epsilon + + 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 - osc(1,j)**2/dcmplx(wn2, -1*wn*osc(3,j)) - addeps = addeps - dcmplx(osc(1,j+m)**2, wn*(osc(3,j+m)-osc(3,j))) /dcmplx(wn2, -1*wn*osc(3,j)) + addeps = addeps - dcmplx(osc(1,j+m)**2, wn*(osc(3,j)-osc(3,j+m))) /dcmplx(wn2, wn*osc(3,j)) end if + enddo j = j+m ! we have already looped over the LO modes, therefore increase the index eps(l) = epsinf(l) * nomi / deno + addeps -- GitLab