update

Author: Gabmtzz

Manifest.toml

@@ -24,6 +24,7 @@ version = "2.3.0"
 
 [[ArgTools]]
 uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f"
+version = "1.1.1"
 
 [[Arpack]]
 deps = ["Arpack_jll", "Libdl", "LinearAlgebra", "Logging"]
@@ -179,6 +180,7 @@ version = "3.42.0"
 [[CompilerSupportLibraries_jll]]
 deps = ["Artifacts", "Libdl"]
 uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae"
+version = "0.5.2+0"
 
 [[CompositeTypes]]
 git-tree-sha1 = "d5b014b216dc891e81fea299638e4c10c657b582"
@@ -283,8 +285,9 @@ uuid = "5b8099bc-c8ec-5219-889f-1d9e522a28bf"
 version = "0.5.9"
 
 [[Downloads]]
-deps = ["ArgTools", "LibCURL", "NetworkOptions"]
+deps = ["ArgTools", "FileWatching", "LibCURL", "NetworkOptions"]
 uuid = "f43a241f-c20a-4ad4-852c-f6b1247861c6"
+version = "1.6.0"
 
 [[DualNumbers]]
 deps = ["Calculus", "NaNMath", "SpecialFunctions"]
@@ -314,6 +317,9 @@ git-tree-sha1 = "129b104185df66e408edd6625d480b7f9e9823a0"
 uuid = "48062228-2e41-5def-b9a4-89aafe57970f"
 version = "0.9.18"
 
+[[FileWatching]]
+uuid = "7b1f6079-737a-58dc-b8bc-7a2ca5c1b5ee"
+
 [[FillArrays]]
 deps = ["LinearAlgebra", "Random", "SparseArrays", "Statistics"]
 git-tree-sha1 = "246621d23d1f43e3b9c368bf3b72b2331a27c286"
@@ -463,10 +469,12 @@ version = "0.1.6"
 [[LibCURL]]
 deps = ["LibCURL_jll", "MozillaCACerts_jll"]
 uuid = "b27032c2-a3e7-50c8-80cd-2d36dbcbfd21"
+version = "0.6.3"
 
 [[LibCURL_jll]]
 deps = ["Artifacts", "LibSSH2_jll", "Libdl", "MbedTLS_jll", "Zlib_jll", "nghttp2_jll"]
 uuid = "deac9b47-8bc7-5906-a0fe-35ac56dc84c0"
+version = "7.84.0+0"
 
 [[LibGit2]]
 deps = ["Base64", "NetworkOptions", "Printf", "SHA"]
@@ -475,12 +483,13 @@ uuid = "76f85450-5226-5b5a-8eaa-529ad045b433"
 [[LibSSH2_jll]]
 deps = ["Artifacts", "Libdl", "MbedTLS_jll"]
 uuid = "29816b5a-b9ab-546f-933c-edad1886dfa8"
+version = "1.10.2+0"
 
 [[Libdl]]
 uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb"
 
 [[LinearAlgebra]]
-deps = ["Libdl"]
+deps = ["Libdl", "libblastrampoline_jll"]
 uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 
 [[LogExpFunctions]]
@@ -527,6 +536,7 @@ version = "0.8.6"
 [[MbedTLS_jll]]
 deps = ["Artifacts", "Libdl"]
 uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1"
+version = "2.28.0+0"
 
 [[Metatheory]]
 deps = ["AutoHashEquals", "DataStructures", "Dates", "DocStringExtensions", "Parameters", "Reexport", "TermInterface", "ThreadsX", "TimerOutputs"]
@@ -551,6 +561,7 @@ uuid = "a63ad114-7e13-5084-954f-fe012c677804"
 
 [[MozillaCACerts_jll]]
 uuid = "14a3606d-f60d-562e-9121-12d972cd8159"
+version = "2022.2.1"
 
 [[MultivariatePolynomials]]
 deps = ["DataStructures", "LinearAlgebra", "MutableArithmetics"]
@@ -571,6 +582,7 @@ version = "0.3.7"
 
 [[NetworkOptions]]
 uuid = "ca575930-c2e3-43a9-ace4-1e988b2c1908"
+version = "1.2.0"
 
 [[OffsetArrays]]
 deps = ["Adapt"]
@@ -581,10 +593,12 @@ version = "1.10.8"
 [[OpenBLAS_jll]]
 deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"]
 uuid = "4536629a-c528-5b80-bd46-f80d51c5b363"
+version = "0.3.20+0"
 
 [[OpenLibm_jll]]
 deps = ["Artifacts", "Libdl"]
 uuid = "05823500-19ac-5b8b-9628-191a04bc5112"
+version = "0.8.1+0"
 
 [[OpenSpecFun_jll]]
 deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "Libdl", "Pkg"]
@@ -618,6 +632,7 @@ version = "2.2.3"
 [[Pkg]]
 deps = ["Artifacts", "Dates", "Downloads", "LibGit2", "Libdl", "Logging", "Markdown", "Printf", "REPL", "Random", "SHA", "Serialization", "TOML", "Tar", "UUIDs", "p7zip_jll"]
 uuid = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f"
+version = "1.8.0"
 
 [[PolyesterWeave]]
 deps = ["BitTwiddlingConvenienceFunctions", "CPUSummary", "IfElse", "Static", "ThreadingUtilities"]
@@ -675,7 +690,7 @@ deps = ["InteractiveUtils", "Markdown", "Sockets", "Unicode"]
 uuid = "3fa0cd96-eef1-5676-8a61-b3b8758bbffb"
 
 [[Random]]
-deps = ["Serialization"]
+deps = ["SHA", "Serialization"]
 uuid = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 
 [[RandomExtensions]]
@@ -732,6 +747,7 @@ version = "0.5.3"
 
 [[SHA]]
 uuid = "ea8e919c-243c-51af-8825-aaa63cd721ce"
+version = "0.7.0"
 
 [[SIMDDualNumbers]]
 deps = ["ForwardDiff", "IfElse", "SLEEFPirates", "VectorizationBase"]
@@ -853,6 +869,7 @@ version = "4.3.1"
 [[TOML]]
 deps = ["Dates"]
 uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76"
+version = "1.0.0"
 
 [[TableTraits]]
 deps = ["IteratorInterfaceExtensions"]
@@ -869,6 +886,7 @@ version = "1.7.0"
 [[Tar]]
 deps = ["ArgTools", "SHA"]
 uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e"
+version = "1.10.1"
 
 [[TermInterface]]
 git-tree-sha1 = "7aa601f12708243987b88d1b453541a75e3d8c7a"
@@ -947,17 +965,25 @@ version = "1.4.2"
 [[Zlib_jll]]
 deps = ["Libdl"]
 uuid = "83775a58-1f1d-513f-b197-d71354ab007a"
+version = "1.2.12+3"
 
 [[ZygoteRules]]
 deps = ["MacroTools"]
 git-tree-sha1 = "8c1a8e4dfacb1fd631745552c8db35d0deb09ea0"
 uuid = "700de1a5-db45-46bc-99cf-38207098b444"
 version = "0.2.2"
 
+[[libblastrampoline_jll]]
+deps = ["Artifacts", "Libdl", "OpenBLAS_jll"]
+uuid = "8e850b90-86db-534c-a0d3-1478176c7d93"
+version = "5.1.1+0"
+
 [[nghttp2_jll]]
 deps = ["Artifacts", "Libdl"]
 uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d"
+version = "1.48.0+0"
 
 [[p7zip_jll]]
 deps = ["Artifacts", "Libdl"]
 uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0"
+version = "17.4.0+0"

Project.toml

@@ -20,3 +20,8 @@ Symbolics = "0c5d862f-8b57-4792-8d23-62f2024744c7"
 
 [extras]
 CPUSummary = "2a0fbf3d-bb9c-48f3-b0a9-814d99fd7ab9"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[targets]
+test = ["Test"]
+

src/Params.jl

@@ -1,9 +1,10 @@
-# ================================================================
-# Function params (Materials)
-# Materials (Materials struct) => structure materials variable
-# Return the kp parameters of a material from csv file.
-# ================================================================
-
+#=
+===============================================================
+Function params (Materials)
+Materials (Materials struct) => structure materials variable
+Return the kp parameters of a material from csv file.
+================================================================
+ =# 
 function params(Materials)
         #Material,g1,g2,g3,Eg,delta,Ep,F,VBO,k,me,a,B
     arr=["GaAs" 6.98 2.06 2.93 1.519 0.341 25.6 -1.0 -0.8 1.2 0.0675 0.565325 -0.304;
@@ -25,16 +26,18 @@ function params(Materials)
     nothing 
 end
 
-# ============================================================================
-# Function TempPar(material)
-# Materials (Materials struct) => structure materials variable
-# 
-# obtains the Varshni parameter of respective material indicated in Materials 
-# variable.
-#
-# return; two varables (float) with the values of the alpha and beta
-# ============================================================================
-function TempPar(material)
+#=
+===========================================================================
+ Function TempPar(material)
+ Materials (Materials struct) => structure materials variable
+ 
+ obtains the Varshni parameter of respective material indicated in Materials 
+ variable.
+
+ return; two varables (float) with the values of the alpha and beta
+ ============================================================================
+=#
+ function TempPar(material)
         #material,alpha,beta,ap
     arr1=["GaAs" 5.41e-4 204 4.72e-6;
         "AlAs" 8.85e-4 530 2.6e-6;
@@ -50,20 +53,24 @@ function TempPar(material)
     return alfa, beta, alat
 end
 
-# ====================================================================================
-# function aEgTemp(T,material,Eg)
-# T (float)=> Temperature,  material (Materials struct) =>structure materials variable
-# Eg (float) => energy gap
-#
-# Calculates the band gap energy for the temperature (T) using the Varshni formula
-#
-# Return EgT => Energy band gap 
-# ====================================================================================
+#=
+ ====================================================================================
+ function aEgTemp(T,material,Eg)
+ T (float)=> Temperature,  material (Materials struct) =>structure materials variable
+ Eg (float) => energy gap
+
+ Calculates the band gap energy for the temperature (T) using the Varshni formula
+
+ Return EgT => Energy band gap 
+ ====================================================================================
+=#
 
 function aEgTemp(T,material,Eg,al)
     mat1,mat2,comp,alloy=DetMat(material)
     if mat1=="HgTe"
+        alfa, beta,alb = TempPar(mat1)
         EgT=-0.303
+        alT=al+alb*(T-300)
     else
         if mat2==""
             alfa, beta,alb = TempPar(mat1)

test/runtests.jl

@@ -0,0 +1,6 @@
+using Test
+using KPpack
+
+@testset verbose = true "KPpack tests" begin
+    include("testParams.jl")
+end

test/testParams.jl

@@ -0,0 +1,64 @@
+@testset "test reading Params " begin
+    arr=["GaAs" 6.98;
+        "AlAs" 3.76;
+        "InAs" 19.7;
+        "GaSb" 13.4; 
+        "HgTe" 4.1;
+        "CdTe" 1.47]
+    
+    @testset "Test bulk Material properties for: $(arr[i,1])" for i ∈ 1:size(arr)[1]
+        T = 200
+
+        testparM = KPpack.Materials(arr[i,1],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0);
+        KPpack.params(testparM)
+        α,β,alat = KPpack.TempPar(testparM.material)
+        EgRef,alRef = (testparM.Eg - (α*T^2)/(T+β)), (testparM.al+alat*(T-300))
+        EgTtest, alTtest = KPpack.aEgTemp(T,testparM.material,testparM.Eg,testparM.al)
+
+        @test testparM.g1 == arr[i,2]
+        @test EgTtest == EgRef
+        @test alTtest == alRef
+    end
+
+    testparM = KPpack.Materials(arr[1,1],0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0);
+    KPpack.params(testparM)
+    @testset "Test calculus F" begin
+        
+        S = (1/testparM.me)-(testparM.Ep*(testparM.Eg+(2/3)*testparM.delta)/(testparM.Eg*(testparM.Eg+testparM.delta)))
+        Ftest = (S-1)/2
+
+        KPpack.getF(testparM,"calc")
+        @test testparM.F == Ftest
+    end
+    
+    @testset "test Alloy properties" begin
+        @testset "test the name creation" begin
+            matAlloy = "AlGaAs_0.2"
+            mat1Test = "AlAs"; mat2Test="GaAs"; compTest=0.2
+
+            mat1,mat2,comp= KPpack.DetMat(matAlloy)
+            @test mat1==mat1Test
+            @test mat2==mat2Test
+            @test comp==compTest
+        end
+
+        @testset "test alloy parameters" begin
+            matAlloy = "AlGaAs_0.2"
+            mat1Test = "AlAs"; mat2Test="GaAs"; compTest=0.2
+
+            T = 0; opt = "calc"
+            @testset "test function ParMat for bulk" begin
+                Egtest = 1.519
+                bulkStrct  = KPpack.Materials(mat2Test,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0)
+                KPpack.ParMat(bulkStrct,T,opt)
+                @test bulkStrct.Eg == Egtest
+            end
+            @testset "test function ParMat for alloy" begin
+                Egtest = 1.7954
+                alloyStrct  = KPpack.Materials(matAlloy,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0)
+                KPpack.ParMat(alloyStrct,T,opt)
+                @test alloyStrct.Eg ≈  Egtest
+            end
+        end
+    end
+end