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aromanro · May 26, 2019 · 73fd064 · 73fd064
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diff --git a/DFTAtom.sln b/DFTAtom.sln
@@ -0,0 +1,31 @@
+
+Microsoft Visual Studio Solution File, Format Version 12.00
+# Visual Studio 15
+VisualStudioVersion = 15.0.27703.2047
+MinimumVisualStudioVersion = 10.0.40219.1
+Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "DFTAtom", "DFTAtom\DFTAtom.vcxproj", "{9181CE73-78FB-4533-8496-E23C59E3831F}"
+EndProject
+Global
+	GlobalSection(SolutionConfigurationPlatforms) = preSolution
+		Debug|x64 = Debug|x64
+		Debug|x86 = Debug|x86
+		Release|x64 = Release|x64
+		Release|x86 = Release|x86
+	EndGlobalSection
+	GlobalSection(ProjectConfigurationPlatforms) = postSolution
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Debug|x64.ActiveCfg = Debug|x64
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Debug|x64.Build.0 = Debug|x64
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Debug|x86.ActiveCfg = Debug|Win32
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Debug|x86.Build.0 = Debug|Win32
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Release|x64.ActiveCfg = Release|x64
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Release|x64.Build.0 = Release|x64
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Release|x86.ActiveCfg = Release|Win32
+		{9181CE73-78FB-4533-8496-E23C59E3831F}.Release|x86.Build.0 = Release|Win32
+	EndGlobalSection
+	GlobalSection(SolutionProperties) = preSolution
+		HideSolutionNode = FALSE
+	EndGlobalSection
+	GlobalSection(ExtensibilityGlobals) = postSolution
+		SolutionGuid = {0C97B709-0F21-4636-9E30-A90D290C5A27}
+	EndGlobalSection
+EndGlobal
diff --git a/DFTAtom/AufbauPrinciple.h b/DFTAtom/AufbauPrinciple.h
@@ -0,0 +1,69 @@
+#pragma once
+
+namespace DFT {
+
+	struct Subshell
+	{
+		Subshell(int N = 0, int L = 0, int nrElectrons = 0) : m_N(N), m_L(L), m_nrElectrons(nrElectrons), E(0) {}
+
+
+		bool operator<(const Subshell& o) const
+		{
+			return m_N < o.m_N || (m_N == o.m_N && m_L < o.m_L);
+		}
+
+		int m_N;
+		int m_L;
+		int m_nrElectrons;
+
+		double E;
+	};
+
+
+	class AufbauPrinciple
+	{
+	public:
+
+		static std::vector<Subshell> GetSubshells(int Z)
+		{
+			std::vector<Subshell> levels;
+			bool exitLoops = false;
+
+			int electronCount = 0;
+
+			for (int NplusL = 0; !exitLoops && NplusL < 10; ++NplusL)
+				for (int N = 0; N <= NplusL; ++N)
+				{
+					const int L = NplusL - N;
+
+					if (L <= N)
+					{
+						int nrElectrons = 2 * (2 * L + 1);
+
+						if (Z - electronCount < nrElectrons)
+							nrElectrons = Z - electronCount;
+
+						electronCount += nrElectrons;
+
+						levels.emplace_back(Subshell(N, L, nrElectrons));
+
+						if (electronCount == Z)
+						{
+							exitLoops = true;
+							break;
+						}
+					}
+				}
+
+			std::cout << std::endl;
+
+			return levels;
+		}
+
+	};
+
+}
+
+
+
+
diff --git a/DFTAtom/DFTAtom.vcxproj b/DFTAtom/DFTAtom.vcxproj
@@ -0,0 +1,164 @@
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+      <Platform>x64</Platform>
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+    <VCProjectVersion>15.0</VCProjectVersion>
+    <ProjectGuid>{9181CE73-78FB-4533-8496-E23C59E3831F}</ProjectGuid>
+    <RootNamespace>DFTAtom</RootNamespace>
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+    <CharacterSet>Unicode</CharacterSet>
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+  <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|Win32'" Label="Configuration">
+    <ConfigurationType>Application</ConfigurationType>
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+    <Link>
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+      <Optimization>MaxSpeed</Optimization>
+      <FunctionLevelLinking>true</FunctionLevelLinking>
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+      <ConformanceMode>true</ConformanceMode>
+      <PreprocessorDefinitions>WIN32;__WXMSW__;_WINDOWS;wxUSE_GUI=1;NOPCH;%(PreprocessorDefinitions)</PreprocessorDefinitions>
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+    <Link>
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+      <Optimization>MaxSpeed</Optimization>
+      <FunctionLevelLinking>true</FunctionLevelLinking>
+      <IntrinsicFunctions>true</IntrinsicFunctions>
+      <SDLCheck>true</SDLCheck>
+      <ConformanceMode>true</ConformanceMode>
+      <PreprocessorDefinitions>WIN32;__WXMSW__;_WINDOWS;wxUSE_GUI=1;NOPCH;;%(PreprocessorDefinitions)</PreprocessorDefinitions>
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+    <Link>
+      <EnableCOMDATFolding>true</EnableCOMDATFolding>
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+    <ClCompile Include="DFTAtomApp.cpp" />
+    <ClCompile Include="DFTAtomFrame.cpp" />
+    <ClCompile Include="Options.cpp" />
+    <ClCompile Include="OptionsFrame.cpp" />
+    <ClCompile Include="PoissonSolver.cpp" />
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+    <ClInclude Include="DFTAtomApp.h" />
+    <ClInclude Include="DFTAtomFrame.h" />
+    <ClInclude Include="Integral.h" />
+    <ClInclude Include="Numerov.h" />
+    <ClInclude Include="Options.h" />
+    <ClInclude Include="OptionsFrame.h" />
+    <ClInclude Include="PoissonSolver.h" />
+    <ClInclude Include="VWNExcCor.h" />
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diff --git a/DFTAtom/DFTAtom.vcxproj.filters b/DFTAtom/DFTAtom.vcxproj.filters
@@ -0,0 +1,63 @@
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+      <Filter>Source Files</Filter>
+    </ClCompile>
+    <ClCompile Include="DFTAtomApp.cpp">
+      <Filter>Source Files</Filter>
+    </ClCompile>
+    <ClCompile Include="DFTAtomFrame.cpp">
+      <Filter>Source Files</Filter>
+    </ClCompile>
+    <ClCompile Include="Options.cpp">
+      <Filter>Source Files</Filter>
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+    <ClCompile Include="OptionsFrame.cpp">
+      <Filter>Source Files</Filter>
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+    <ClInclude Include="PoissonSolver.h">
+      <Filter>Header Files</Filter>
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+    <ClInclude Include="VWNExcCor.h">
+      <Filter>Header Files</Filter>
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+    <ClInclude Include="Integral.h">
+      <Filter>Header Files</Filter>
+    </ClInclude>
+    <ClInclude Include="Numerov.h">
+      <Filter>Header Files</Filter>
+    </ClInclude>
+    <ClInclude Include="AufbauPrinciple.h">
+      <Filter>Header Files</Filter>
+    </ClInclude>
+    <ClInclude Include="DFTAtomApp.h">
+      <Filter>Header Files</Filter>
+    </ClInclude>
+    <ClInclude Include="DFTAtomFrame.h">
+      <Filter>Header Files</Filter>
+    </ClInclude>
+    <ClInclude Include="Options.h">
+      <Filter>Header Files</Filter>
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diff --git a/DFTAtom/DFTAtom.vcxproj.user b/DFTAtom/DFTAtom.vcxproj.user
@@ -0,0 +1,6 @@
+<?xml version="1.0" encoding="utf-8"?>
+<Project ToolsVersion="15.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
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+  </PropertyGroup>
+</Project>
diff --git a/DFTAtom/DFTAtomApp.cpp b/DFTAtom/DFTAtomApp.cpp
@@ -0,0 +1,19 @@
+#include "DFTAtomApp.h"
+#include "DFTAtomFrame.h"
+
+
+wxIMPLEMENT_APP(DFTAtomApp);
+
+bool DFTAtomApp::OnInit()
+{
+	if (!wxApp::OnInit())
+		return false;
+
+	options.Open();
+	options.Load();
+
+	frame = new DFTAtomFrame("DFTAtom", wxPoint(50, 50), wxSize(1024, 800));
+	frame->Show(true);
+
+	return true;
+}
diff --git a/DFTAtom/DFTAtomApp.h b/DFTAtom/DFTAtomApp.h
@@ -0,0 +1,30 @@
+#pragma once
+
+#define wxNEEDS_DECL_BEFORE_TEMPLATE
+
+// For compilers that support precompilation, includes "wx/wx.h".
+#include "wx/wxprec.h"
+
+#ifdef __BORLANDC__
+	#pragma hdrstop
+#endif
+
+// for all others, include the necessary headers (this file is usually all you
+// need because it includes almost all "standard" wxWidgets headers
+#ifndef WX_PRECOMP
+	#include "wx/wx.h"
+#endif
+
+
+#include "DFTAtomFrame.h"
+#include "Options.h"
+
+class DFTAtomApp : public wxApp
+{
+public:
+	DFTAtomFrame * frame = nullptr;
+	Options options;
+
+	virtual bool OnInit();
+};
+