Source code for PDielec.Materials

#
# Copyright 2024 John Kendrick & Andrew Burnett
#
# This file is part of PDielec
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# This program is free software; you can redistribute it and/or modify
# it under the terms of the MIT License
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'''
Materials DataBase

An interface to the spreadsheet which holds materials data
'''

import numpy as np
import PDielec.DielectricFunction as DielectricFunction
import PDielec.Calculator as Calculator
from PDielec.Utilities          import Debug
from PDielec.UnitCell           import UnitCell
from PDielec                    import __file__  as PDielec_init_filename
import openpyxl as xl
import os
import sys


[docs]class MaterialsDataBase(): """ A class for managing a database of materials' properties. This database is initialized from an Excel spreadsheet which contains various material properties including names, densities, refractive indices, and permittivities, among others. Additional functionalities include validation checks, retrieval of sheet names, material information, and specific data based on the property of interest (e.g., constant permittivity, tabulated refractive index). The getMaterial() method returns a material with a dielectric function of the appropriate type. There are routines which read (process) the data stored for the following dielectric functions: - constant refractive index - constant permittivity - tabulated refractive index (may be 1, 3 or 6 parameters for isotropic, uniaxial or anisotropic) - tabulated permittivity (may be 1, 3 or 6 parameters for isotropic, uniaxial or anisotropic) - Lorentz-Drude - FPSQ (Four parameters semi-quantum model) - Sellmeier Further information can be found in the following classes and their sub-classes: - :class:`~PDielec.Materials.Material` - :class:`~PDielec.DielectricFunction.DielectricFunction` Parameters ---------- filename : str The filename of the spreadsheet/database. debug : bool, optional Set to true for additional debugging information Attributes ---------- filename : str The path to the Excel spreadsheet containing materials data. sheetNames : list A list of strings representing the names of the sheets within the Excel spreadsheet. debug : bool, optional A flag indicating whether debugging information should be printed. Default is False. Methods ------- __init__(filename, debug=False) Initializes the MaterialsDataBase class with a given Excel spreadsheet and a debug flag. getFileName() Returns the filename of the Excel spreadsheet being used as the database. valid() Checks if the spreadsheet is a valid materials database based on certain criteria. getSheetNames() Retrieves a sorted list of sheet names within the spreadsheet, including additional predefined names. getMaterial(sheet) Returns a material object based on the data in a given sheet of the Excel spreadsheet. readConstantRefractiveIndex(sheet, worksheet, density) Reads constant refractive index data for a given material from the spreadsheet. readConstantPermittivity(sheet, worksheet, density) Reads constant permittivity data for a given material from the spreadsheet. readTabulatedRefractiveIndex(sheet, worksheet, density) Reads tabulated refractive index data for a given material from the spreadsheet. readTabulatedPermittivity(sheet, worksheet, density) Reads tabulated permittivity data for a given material from the spreadsheet. readLorentzDrude(sheet, worksheet, density, unitCell) Reads Drude-Lorentz model parameters for a given material from the spreadsheet. readFPSQ(sheet, worksheet, density, unitCell) Reads FPSQ model parameters for a given material from the spreadsheet. readSellmeier(sheet, worksheet, density, unitCell) Reads Sellmeier model parameters for a given material from the spreadsheet. """ def __init__(self,filename, debug=False): ''' Initialise a database of material properties using the excel spreadsheet filename. Parameters ---------- filename : str The filename of the spreadsheet/database. debug : bool, optional Set to true for additional debugging information ''' global debugger debugger = Debug(debug,'MaterialsDataBase') debugger.print('Start:: initialise') if len(filename)> 5 and (filename.endswith('xlsx') or filename.endswith('XLSX')) and os.path.isfile(filename): self.filename = os.path.relpath(filename) workbook = xl.load_workbook(self.filename,data_only=True) self.sheetNames = workbook.sheetnames debugger.print('Sheet names:: ',self.sheetNames) # Close the work book while it is not in use workbook.close() else: # Try opening the default database PDielec_Directory = os.path.dirname(PDielec_init_filename) filename = os.path.join(PDielec_Directory, 'MaterialsDataBase.xlsx') filename = os.path.relpath(filename) if os.path.isfile(filename): self.filename = filename workbook = xl.load_workbook(self.filename,data_only=True) self.sheetNames = workbook.sheetnames debugger.print('Sheet names from default database ',self.sheetNames) # Close the work book while it is not in use workbook.close() else: self.filename = None self.sheetNames = None print(' Error: MaterialsDataBase filename not valid',filename) debugger.print('Finished:: initialise') return
[docs] def getFileName(self): ''' Return the filename Parameters ---------- None Returns ------- str The filename. ''' return self.filename
[docs] def valid(self): ''' Test to see if the spreadsheet is a valid materials database. Parameters ---------- None Returns ------- bool True if the spreadshee is 'valid' Notes ----- None ''' result = False if 'Information' in self.sheetNames[0]: result = True return result
[docs] def getSheetNames(self): ''' Returns a list of the sheetnames in the database. As well as the sheets in the database, there are some default materials which will be added to the list of materials and which are provided internally by this module. Parameters ---------- None Returns ------- list A list of the sheet names present in the database. ''' # First take a copy of the sheetnames ignoring the first (Information) fullList = [] if self.sheetNames is not None: fullList = self.sheetNames[1:].copy() # Append any in-built materials # This list is taken from the original powder code before version 8.0 if 'air' not in fullList: fullList.append('air') if 'vacuum' not in fullList: fullList.append('vacuum') if 'ptfe' not in fullList: fullList.append('ptfe') if 'ldpe' not in fullList: fullList.append('ldpe') if 'mdpe' not in fullList: fullList.append('mdpe') if 'kbr' not in fullList: fullList.append('kbr') if 'nujol' not in fullList: fullList.append('nujol') debugger.print('getSheetNames:: ',fullList) return sorted(fullList, key=lambda s: s.casefold())
[docs] def getMaterial(self,sheet): ''' Return a material object based on the data in sheet (an excel sheet). If one of the following is requested: air, vacuum, ptfe, ldpe, mdpe, kbr, nujol, then the material is created even if it is not in the database. Parameters ---------- sheet : Excel sheet The excel sheet containing the material data. Returns ------- Material object The material object created from the excel sheet data. ''' debugger.print('getMaterial:: ',sheet) # Define a set of back-up materials that the program can use even if the sheet name is not in the spreadsheet if self.sheetNames is None or sheet not in self.sheetNames: if sheet == 'air': material = Constant('air',permittivity=1.0,density=0.001225) elif sheet == 'vacuum': material = Constant('vacuum',permittivity=1.0,density=0.0) elif sheet == 'ptfe': material = Constant('ptfe',permittivity=1.0,density=2.2) elif sheet == 'ldpe': material = Constant('ldpe',permittivity=2.25,density=0.925) elif sheet == 'mdpe': material = Constant('mdpe',permittivity=2.25,density=0.933) elif sheet == 'kbr': material = Constant('kbr',permittivity=2.25,density=2.75) elif sheet == 'nujol': material = Constant('nujol',permittivity=2.155,density=0.838) else: print('Error in getMaterial sheet ',sheet,' not in self.sheetNames',self.sheetNames,file=sys.stderr) material = Constant('vacuum',permittivity=1.0,density=0.0) return material # Carry on with the spreadsheet workbook = xl.load_workbook(self.filename,data_only=True) worksheet = workbook[sheet] unitCell = None avector = bvector = cvector = None a = b = c = alpha = beta = gamma = None for i in range(20): cell1 = 'G'+str(i+1) cell2 = 'H'+str(i+1) token = worksheet[cell1].value if token is not None: token = token.lower() if 'entry' in token: entry = worksheet[cell2].value.lower() elif 'density' in token: density = float(worksheet[cell2].value) elif 'a_vector' in token: avector = [ float(cell.value) for cell in [ worksheet['I'+str(i+1)], worksheet['J'+str(i+1)], worksheet['K'+str(i+1)] ] ] elif 'b_vector' in token: bvector = [ float(cell.value) for cell in [ worksheet['I'+str(i+1)], worksheet['J'+str(i+1)], worksheet['K'+str(i+1)] ] ] elif 'c_vector' in token: cvector = [ float(cell.value) for cell in [ worksheet['I'+str(i+1)], worksheet['J'+str(i+1)], worksheet['K'+str(i+1)] ] ] elif 'a:' == token: a = float(worksheet[cell2].value) elif 'b:' == token: b = float(worksheet[cell2].value) elif 'c:' == token: c = float(worksheet[cell2].value) elif 'alpha' in token: alpha = float(worksheet[cell2].value) elif 'beta' in token: beta = float(worksheet[cell2].value) elif 'gamma' in token: gamma = float(worksheet[cell2].value) # if avector is not None and bvector is not None and cvector is not None: unitCell = UnitCell(a=avector,b=bvector,c=cvector) elif a is not None and b is not None and c is not None and alpha is not None and beta is not None and gamma is not None: unitCell = UnitCell(a=a,b=b,c=c,alpha=alpha,beta=beta,gamma=gamma) # Process the entry type if 'constant' in entry and 'refractive' in entry: material = self.readConstantRefractiveIndex(sheet,worksheet,density) elif 'constant' in entry and ('permitt' in entry or 'dielec' in entry): material = self.readConstantPermittivity(sheet,worksheet,density) elif 'tabulated' in entry and 'refractive' in entry: material = self.readTabulatedRefractiveIndex(sheet,worksheet,density) elif 'tabulated' in entry and ('permitt' in entry or 'dielec' in entry): material = self.readTabulatedPermittivity(sheet,worksheet,density) elif 'lorentz' in entry and 'drude' in entry: material = self.readLorentzDrude(sheet,worksheet,density,unitCell) elif 'fpsq' in entry: material = self.readFPSQ(sheet,worksheet,density,unitCell) elif 'sellmeier' in entry: material = self.readSellmeier(sheet,worksheet,density,unitCell) # Close the work book workbook.close() return material
[docs] def readConstantRefractiveIndex(self,sheet,worksheet,density): ''' Read constant refractive index from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The worksheet. density : float The density of the material. Returns ------- None ''' # Constant refractive index n = float(worksheet['C2'].value) k = float(worksheet['D2'].value) nk = complex(n, k) permittivity = Calculator.calculate_permittivity(nk) debugger.print('Constant refractive:: ',nk,permittivity,density) material = Constant(sheet,permittivity=permittivity,density=density) return material
[docs] def readConstantPermittivity(self,sheet,worksheet,density): ''' Read constant permittivity data from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The worksheet instance. density : float The density of the material. Returns ------- None ''' # Constant permittivity eps_r = float(worksheet['C2'].value) eps_i = float(worksheet['D2'].value) permittivity = complex(eps_r, eps_i) debugger.print('Constant permittivity:: ',permittivity,density) material = Constant(sheet,permittivity=permittivity,density=density) return material
[docs] def readTabulatedRefractiveIndex(self,sheet,worksheet,density): ''' Read tabulated refractive index data from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The worksheet. density : float The density of the material. Returns ------- None ''' # Tabulated refractive index permittivities = [] vs_cm1 = [] for a, c, d in zip(worksheet['A'][1:] ,worksheet['C'][1:] , worksheet['D'][1:]): if a.value is None or c.value is None or d.value is None: break try: v = float(a.value) n = float(c.value) k = float(d.value) nk = complex(n, k) permittivity = Calculator.calculate_permittivity(nk) permittivities.append(permittivity) vs_cm1.append(v) except: print('Error in Tabulated: ',a.value,c.value,d.value) material = Tabulated(sheet,vs_cm1,permittivities=permittivities,density=density) return material
[docs] def readTabulatedPermittivity(self,sheet,worksheet,density): ''' Read tabulated permittivity data from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The worksheet. density : float The density of the material. Returns ------- None ''' # Tabulated permittivity permittivities = [] vs_cm1 = [] for a, c, d in zip(worksheet['A'][1:] ,worksheet['C'][1:] , worksheet['D'][1:]): if a.value is None or c.value is None or d.value is None: break v = float(a.value) eps_r = float(c.value) eps_i = float(d.value) permittivity = complex(eps_r, eps_i) permittivities.append(permittivity) vs_cm1.append(v) material = Tabulated(sheet,vs_cm1,permittivities=permittivities,density=density) return material
[docs] def readLorentzDrude(self,sheet,worksheet,density,unitCell): ''' Read Drude-Lorentz data from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The worksheet. density : float The density of the material. unitCell : object The unit cell. Returns ------- None ''' # Lorentz-Drude model for permittivity epsilon_infinity = np.zeros( (3,3) ) directions = [[], [], []] omegas = [[], [], []] strengths = [[], [], []] gammas = [[], [], []] for a, b, c, d, e in zip(worksheet['A'][1:] ,worksheet['B'][1:] , worksheet['C'][1:], worksheet['D'][1:], worksheet['E'][1:]) : try: if a.value is not None: direction = a.value index = ['xx','yy','zz'].index(direction) if b.value is not None: epsilon_infinity[[index],[index]] = float(b.value) if c.value is not None: omegas[index].append(float(c.value)) if d.value is not None: strengths[index].append(float(d.value)) if e.value is not None: gammas[index].append(float(e.value)) except: print('Error in Lorentz-Drude: ',a.value,b.value,c.value,d.value,e.value) return material = DrudeLorentz(sheet,epsilon_infinity,omegas,strengths,gammas,density=density,cell=unitCell) return material
[docs] def readFPSQ(self,sheet,worksheet,density,unitCell): ''' Read FPSQ data from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The actual worksheet object. density : float The density of the material. unitCell : object The unit cell. Returns ------- None ''' # FPSQ model for permittivity epsilon_infinity = np.zeros( (3,3) ) directions = [[], [], []] omega_tos = [[], [], []] gamma_tos = [[], [], []] omega_los = [[], [], []] gamma_los = [[], [], []] for a, b, c, d, e, f in zip(worksheet['A'][1:] ,worksheet['B'][1:] , worksheet['C'][1:], worksheet['D'][1:], worksheet['E'][1:], worksheet['F'][1:]) : try: if a.value is not None: direction = a.value index = ['xx','yy','zz'].index(direction) if b.value is not None: epsilon_infinity[[index],[index]] = float(b.value) if c.value is not None: omega_tos[index].append(float(c.value)) if d.value is not None: gamma_tos[index].append(float(d.value)) if e.value is not None: omega_los[index].append(float(e.value)) if f.value is not None: gamma_los[index].append(float(f.value)) except: print('Error in FPSQ: ',a.value,b.value,c.value,d.value,e.value,f.value) return material = FPSQ(sheet,epsilon_infinity,omega_tos,gamma_tos,omega_los,gamma_los,density=density,cell=unitCell) return material
[docs] def readSellmeier(self,sheet,worksheet,density,unitCell): ''' Read Sellmeier data from the spreadsheet. Parameters ---------- sheet : str The worksheet name. worksheet : worksheet The worksheet. density : float The density of the material. unitCell : object The unit cell. Returns ------- None ''' # Sellmeier model for refractive index directions = [] Bs = [] Cs = [] for b, c in zip(worksheet['A'][1:] , worksheet['B'][1:] ) : try: if b.value is not None: Bs.append(float(b.value)) if c.value is not None: Cs.append(float(c.value)) except: print('Error in Sellmeier: ',b.value,c.value) return material = Sellmeier(sheet,Bs,Cs,density=density,cell=unitCell) return material
[docs]class Material(): """ A class for representing materials with properties like name, density, permittivity, and unit cell. The Material class also contains the permittivity object for the material. The permittivity object is an instance of :class:`~PDielec.DielectricFunction.DielectricFunction` or one its children. The permittivity object is responsible for calculating the permittivity at the given frequency. The subclasses which inherit from the Material class are: Constant, External, DrudeLorentz, FPSQ, Sellmeier, and Tabulated. Each subclass has an initialisation routine which instantiates the permittivity object of the appropriate type for the material. The relationship between the Material subclass and the DielectricFunction subclass of the permittivity object is shown below. +---------------------------+-------------------------------------------------------------+ + Material subclass + DielectricFunction subclass + +===========================+=============================================================+ + :class:`Constant` + :class:`~PDielec.DielectricFunction.Constant` + +---------------------------+-------------------------------------------------------------+ + :class:`External` + This class is passed a permittivity object which has been + + + defined externally + +---------------------------+-------------------------------------------------------------+ + :class:`DrudeLorentz` + :class:`~PDielec.DielectricFunction.DrudeLorentz` + +---------------------------+-------------------------------------------------------------+ + :class:`FPSQ` + :class:`~PDielec.DielectricFunction.FPSQ` + +---------------------------+-------------------------------------------------------------+ + :class:`Sellmeier` + :class:`~PDielec.DielectricFunction.Sellmeier` + +---------------------------+-------------------------------------------------------------+ + :class:`Tabulated` + - :class:`~PDielec.DielectricFunction.TabulateScalar` + + + - :class:`~PDielec.DielectricFunction.Tabulate3` + + + - :class:`~PDielec.DielectricFunction.Tabulate3` + + + - :class:`~PDielec.DielectricFunction.Tabulate6` + +---------------------------+-------------------------------------------------------------+ Parameters ---------- name : str The name of the material. density : float, optional The density of the material. If not provided and a cell is given, it will be calculated based on the cell. permittivityObject : :class:`~PDielec.DielectricFunction.DielectricFunction`, optional An object representing the dielectric function of the material. This is intended to be passed by classes that inherit from Material, and it should contain methods for calculating scalar/tensor permittivity. (see :class:`~PDielec.DielectricFunction.DielectricFunction` and its sub-classes) cell : :class:`~PDielec.UnitCell.UnitCell`, optional An object representing the unit cell of the material. If provided without a density, the density will be calculated from this cell. (See :class:`~PDielec.UnitCell.UnitCell`) Attributes ---------- density : float The density of the material, which may be calculated based on the cell if not provided initially. cell : Cell or None The unit cell of the material if provided. name : str The name of the material. type : str A string indicating the type of the object. Defaults to 'Base Class' for the base Material class. permittivityObject : DielectricFunction or None An object to handle the permittivity calculations for the material. Methods ------- getName() Returns the name of the material. getInformation() Returns information about the material, including its type and, if applicable, its permittivity frequency range. getSigmas() If the material has a lorentzian dielectric this routine returns the sigma parameters setSigmas() If the material has a lorentzian dielectric this routine sets the sigma parameters getFrequencies() If the material has a lorentzian dielectric this routine returns the frequencies setFrequencies() If the material has a lorentzian dielectric this routine sets the frequencies getOscillatorStrengths() If the material has a lorentzian dielectric this routine returns the oscillator strengths setOscillatorStrengths() If the material has a lorentzian dielectric this routine sets the oscillator strengths print() Prints information about the material, such as its name, density, type, and permittivity details. isScalar() Checks and returns True if the material’s permittivity is scalar. isTensor() Checks and returns True if the material’s permittivity is tensor. getPermittivityObject() Returns the permittivityObject of the material. getPermittivityFunction() Returns the permittivity function from the permittivityObject. getDensity() Returns the density of the material. setCell(cell) Sets the cell of the material and updates the density if it was initially None. getCell() Returns the cell of the material. setDensity(value) Sets the density of the material. setEpsilonInfinity(eps) Sets the epsilon infinity of the material setPermittivityObject(permittivityObject) Sets the permittivityObject for the material. """ def __init__(self, name, density=None, permittivityObject=None, cell=None): ''' A Material has the following parameters Parameters ---------- name : str The name of the material. density : float, optional The density of the material. If not provided and a cell is given, it will be calculated based on the cell. permittivityObject : DielectricFunction, optional An object representing the dielectric function of the material. This is intended to be passed by classes that inherit from Material, and it should contain methods for calculating scalar/tensor permittivity. cell : unitCell, optional An object representing the unit cell of the material. If provided without a density, the density will be calculated from this cell. Notes ----- The material object is created from the name, density, and unit cell. The permittivity object is specifically created by the children of Material, indicating it's a derived property or capability not initialized directly by the Material's constructor but through some other process or method within the child classes. ''' self.density = density self.cell = cell self.name = name self.type = 'Base Class' self.permittivityObject = permittivityObject if self.density is None and self.cell is not None: self.density = self.cell.getDensity('cm')
[docs] def getName(self): """ Get the name attribute of the object. Parameters ---------- None Returns ------- str The name attribute of the object. """ return self.name
[docs] def getInformation(self): ''' Returns information about the material. Parameters ---------- None Returns ------- str A description of the material. ''' result = self.type if 'Tabulate' in self.type: low = self.permittivityObject.getLowestFrequency() high = self.permittivityObject.getHighestFrequency() result += ' freq range {:.0f}-{:.0f}'.format(low,high) # + ' value at 0 {}'.format(self.permittivityObject.function()(0)) # result += ' value at 0 {}'.format(self.permittivityObject.function()(0)) return result
[docs] def print(self): ''' Print information about the material. Parameters ---------- None Returns ------- None ''' print('Material name:',self.name) print('Material density:',self.density) print('Material type:',self.type) print('Material is scalar?:',self.isScalar()) print('Material is tensor?:',self.isTensor()) print('Material permittivity:',self.getInformation()) if self.cell is not None: print('Material unit cell') self.cell.print() return
[docs] def isScalar(self): ''' Returns true if the material returns a scalar permittivity. Parameters ---------- None Returns ------- bool True if the material returns a scalar permittivity, False otherwise. ''' return self.permittivityObject.isScalar()
[docs] def isTensor(self): ''' Returns true if the material returns a tensor permittivity. Parameters ---------- None Returns ------- bool True if the material returns a tensor permittivity, False otherwise. ''' return self.permittivityObject.isTensor()
[docs] def setPermittivityObject(self,permittivityObject): ''' Set the permittivity object. Parameters ---------- permittivityObject : a permittivity object (dielectric function object) Returns ------- None ''' self.permittivityObject = permittivityObject return
[docs] def getPermittivityObject(self): ''' Returns the permittivity object. Parameters ---------- None Returns ------- permittivityObject Return the permittivity object (dielectric function object) ''' return self.permittivityObject
[docs] def getPermittivityFunction(self): ''' Returns the permittivity function. Parameters ---------- None Returns ------- permittivityObjectFunction Return the permittivity object function ''' return self.permittivityObject.function()
[docs] def setFrequencies(self,frequencies): ''' Sets the frequencies for a Lorentzian permittivity Parameters ---------- frequencies : 1D array of floats The frequencies for a Drude-Lorentzian permittivity in cm-1 Returns ------- None ''' self.permittivityObject.setFrequencies(frequencies) return
[docs] def getFrequencies(self): ''' Gets the frequencies for a Lorentzian permittivity Parameters ---------- None Returns ------- 1d array of floats Returns the frequencies for a Lorentzian function in cm-1 ''' return self.permittivityObject.getFrequencies()
[docs] def setOscillatorStrengths(self,strengths): ''' Sets the oscillator strengths for a Lorentzian permittivity Parameters ---------- strengths : a 3x3 array of floats for each frequency The oscillator strengths for a Lorentzian permittivity function in cm-1 Returns ------- None ''' self.permittivityObject.setOscillatorStrengths(strengths) return
[docs] def getOscillatorStrengths(self): ''' Gets the oscillator strengths for a Lorentzian permittivity The oscillator strength of each transition is a 3x3 matrix Parameters ---------- None Returns ------- list of 3x3 array of floats Returns the oscillator strengths for a Lorentzian permittivity function in cm-1 ''' return self.permittivityObject.getOscillatorStrengths()
[docs] def setSigmas(self,sigmas): ''' Sets the sigma parameters for a Lorentzian permittivity Parameters ---------- sigmas : 1D array of floats The sigma parameters for a Lorentzian permittivity function in cm-1 Returns ------- None ''' self.permittivityObject.setSigmas(sigmas) return
[docs] def getSigmas(self): ''' Gets the sigma parameters for a Lorentzian permittivity Parameters ---------- None Returns ------- 1d array of floats Returns the sigma parameters for a Lorentz permittivity function in cm-1 ''' return self.permittivityObject.getSigmas()
[docs] def setDensity(self, value): ''' Set the density Parameters ---------- value : float Returns ------- None ''' self.density = value return
[docs] def getDensity(self): ''' Return the density Parameters ---------- None Returns ------- self.density ''' return self.density
[docs] def setCell(self, cell): ''' Set the unit cell Parameters ---------- cell : a unit cell Returns ------- None ''' self.cell = cell if self.density is None and self.cell is not None: self.density = self.cell.calculate_density() return
[docs] def getCell(self): ''' Return the cell Parameters ---------- None Returns ------- self.cell ''' return self.cell
[docs]class Constant(Material): """ A class representing a material with constant scalar permittivity, inheriting from the `Material` class. Attributes ---------- type : str The type of material, set to 'Constant permittivity'. Methods ------- Inherits methods from the `Material` class. """ def __init__(self, name, permittivity=None, density=None, cell=None): ''' Create an instance of a material with a constant scalar permittivity. Permittivity is the value of the permittivity and can be complex. Parameters ---------- name : str The name of the material. permittivity : complex The permittivity value. It can be a complex number. density : float The density of the material in g/ml. cell : unitCell The unit cell. ''' super().__init__(name, density=density, permittivityObject=DielectricFunction.ConstantScalar(permittivity), cell=cell) self.type = 'Constant permittivity'
[docs]class External(Material): """ A class for representing materials with externally specified permittivity. This class inherits from the `Material` class and is used to define materials where the permittivity is specified externally, rather than calculated or predefined. Permittivity can be a complex value indicating both the real and imaginary parts. """ def __init__(self, name, permittivityObject=None, density=None, cell=None): ''' Create an instance of a material which has the permittivity object specified externally. The permittivity can be a complex number. Parameters ---------- name : str The name of the material. permittivityObject : complex The permittivity value, which can be a complex number. density : float The density of the material in grams per milliliter (g/ml). cell : unitCell The unit cell of the material. Returns ------- object An instance of the material with the specified permittivity object. ''' super().__init__(name, density=density, permittivityObject=permittivityObject, cell=cell) self.type = 'External permittivity'
[docs]class DrudeLorentz(Material): """ A subclass representing a material with a Lorentz-Drude model permittivity. Parameters ---------- name : str The name of the material. epsinf : array_like Epsilon infinity, either a 3x3 list or a 3x3 array representing the static dielectric constant. omegas : list The transverse optical (TO) frequencies. strengths : list The oscillator strengths for each resonance. gammas : list The damping (or broadening) factors for each resonance. density : float, optional The density of the material in grams per milliliter (g/ml). Default is None. cell : unitCell, optional The unit cell of the material. Default is None. Notes ----- The Drude-Lorentz model is used to calculate the permittivity of the material by considering the contributions from both free electrons (Drude) and bound electrons (Lorentz). This class requires specifying the infinite frequency dielectric constant (`epsinf`), the transverse optical frequencies (`omegas`), the oscillator strengths (`strengths`), and the damping factors (`gammas`) for each resonance in the material. Examples -------- >>> drude_lorentz_material = DrudeLorentz("Gold", [[1, 0, 0], [0, 1, 0], [0, 0, 1]], ... [0.5, 1.0], [1.0, 2.0], [0.2, 0.1], ... density=19.3) This represents a Drude-Lorentz material with the name "Gold", an isotropic epsilon infinity, two resonances with specified frequencies, strengths, and damping factors, and a density of 19.3 g/ml. """ def __init__(self, name,epsinf,omegas,strengths,gammas,density=None,cell=None): ''' Create an instance of a material with a Lorentz Drude model permittivity. Parameters ---------- name : str The name of the material. epsinf : list or array Epsilon infinity either a 3x3 list or a 3x3 array. omegas : list The Transverse Optical (TO) frequencies. strengths : list The absorption strengths. gammas : list The absorption widths. density : float The density of the material in g/ml. cell : unitCell The unit cell of the material. ''' epsilon_infinity = np.array(epsinf) permittivityObject = DielectricFunction.DrudeLorentz( omegas, strengths, gammas) permittivityObject.setEpsilonInfinity(epsilon_infinity) super().__init__(name, density=density, permittivityObject=permittivityObject,cell=cell) self.type = 'Drude-Lorentz'
[docs]class FPSQ(Material): """ Class representing a material with a FPSQ model for permittivity. Parameters ---------- name : str The name of the material. epsinf : array_like Epsilon infinity (eps0), either a 3x3 list or a 3x3 array representing the dielectric constant at infinite frequency. omega_tos : list The transverse optical (TO) frequencies. gamma_tos : list The TO absorption widths. omega_los : list The longitudinal optical (LO) frequencies. gamma_los : list The LO absorption widths. density : float, optional The density of the material in grams per milliliter (g/ml). cell : unitCell, optional The unit cell of the material. Notes ----- The FPSQ (fitted phonon simple quantum) model is used to describe the permittivity of the material. This model is based on the harmonic oscillator model and describes the permittivity as a function of frequency. """ def __init__(self, name,epsinf,omega_tos,gamma_tos,omega_los,gamma_los,density=None,cell=None): ''' Create an instance of a material with an FPSQ model permittivity. Parameters ---------- name : str The name of the material. eps0 : list or ndarray Epsilon infinity (ε∞), either a 3x3 list or a 3x3 array. omega_tos : list The transverse optical (TO) frequencies. gamma_tos : list The TO absorption widths. omega_los : list The longitudinal optical (LO) frequencies. gamma_los : list The LO absorption widths. density : float Density in g/ml. cell : unitCell The unit cell. ''' epsilon_infinity = np.array(epsinf) permittivityObject = DielectricFunction.FPSQ( omega_tos, gamma_tos, omega_los, gamma_los) permittivityObject.setEpsilonInfinity(epsilon_infinity) super().__init__(name, density=density, permittivityObject=permittivityObject,cell=cell) self.type = 'FPSQ'
[docs]class Sellmeier(Material): """ A class to define materials using the Sellmeier model for permittivity. Parameters ---------- name : str The name of the material. Bs : list or array_like The B parameters (coefficients) in the Sellmeier equation. Cs : list or array_like The C parameters (coefficients) in the Sellmeier equation. density : float, optional The density of the material in g/ml. Default is None. cell : unitCell, optional The unit cell of the material. Default is None. Attributes ---------- type : str The type of the material, which is 'Sellmeier' for instances of this class. Methods ------- __init__(self, name, Bs, Cs, density=None, cell=None) Initializes a Sellmeier material with specified parameters. """ def __init__(self, name,Bs,Cs,density=None,cell=None): ''' Create an instance of a material with a Sellmeier model permittivity. Permittivity is the value of the permittivity and should be real for the Sellmeier model. The required parameters are: Parameters ---------- name : str The name of the material. Bs : list The B parameters of the Sellmeier equation. Cs : list The C parameters of the Sellmeier equation. density : float Density in g/ml. cell : unitCell The unit cell. ''' permittivityObject = DielectricFunction.Sellmeier( Bs, Cs) super().__init__(name, density=density, permittivityObject=permittivityObject,cell=cell) self.type = 'Sellmeier'
[docs]class Tabulated(Material): """ A class for materials with tabulated permittivities. Parameters ---------- name : str The name of the material. vs_cm1 : list or None, optional The list of tabulated frequencies in cm-1. Defaults to None. permittivities : array-like or None, optional The permittivities, either as a single vector (n,) or a tensor (3,n) or (6,n) for more complex materials. Defaults to None. density : float or None, optional The density of the material in g/ml. Defaults to None. cell : unitCell or None, optional The unit cell of the material. Defaults to None. Notes ----- - This class is designed to handle materials with a constant permittivity as well as those requiring more complex permittivity tensors. - The permittivity can be defined using either a scalar for simple materials or tensors for materials that require a support matrix. - The constructor converts the input lists of frequencies (`vs_cm1`) and permittivities into numpy arrays, and then generates the appropriate permittivity object depending on the complexity of the material's permittivities. Examples -------- >>> material1 = Tabulated("Quartz", vs_cm1=[500, 1000, 1500], permittivities=[2.1, 2.3, 2.5], density=2.65) >>> material2 = Tabulated("Synthetic", vs_cm1=[200, 400, 600], permittivities=[[2.1, 2.3, 2.5], [2.4, 2.6, 2.8], [3.0, 3.2, 3.4]], density=1.5) """ def __init__(self, name, vs_cm1=None, permittivities=None, density=None, cell=None): ''' Create an instance of a material with a constant permittivity. Permittivity is the value of the permittivity and can be complex. The returned permittivityObject can generate either a scalar or a tensor. For defining a support matrix material, a scalar is used. Parameters ---------- name : str The name of the material. vs_cm1 : list The list of tabulated frequencies in cm-1. permittivities : array_like The permittivities, either a single (n) vector or a (3,n) vector. density : float Density in g/ml. cell : unitCell The unit cell. ''' vs = np.array(vs_cm1) eps = np.array(permittivities) if len(np.shape(eps)) == 2: m,n = np.shape(eps) if m == 3: permittivityObject = DielectricFunction.Tabulate3(vs,eps[0], eps[1], eps[2]) elif m== 6: permittivityObject = DielectricFunction.Tabulate6(vs,eps[0], eps[1], eps[2], eps[3], eps[4], eps[5]) else: print('Error in Tabulated, shape of parameters is wrong') else: permittivityObject = DielectricFunction.TabulateScalar(vs,eps) super().__init__(name, density=density, permittivityObject=permittivityObject,cell=cell) self.type = 'Tabulated permittivity'
[docs] def setEpsilonInfinity(self,eps): ''' Sets the value of epsilon infinity for the material Parameters ---------- eps : float or 3x3 np array The epsilon infinity tensor. If a single float then an isotropic 3x3 np array is created Returns ------- None ''' if isinstance(eps,float): eps = eps*np.eye(3) else: eps = np.array(eps) self.permittivityObject.setEpsilonInfinity(eps)