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<!DOCTYPE html>
<html lang="zh-CN">
<head>
    <meta charset="UTF-8">
    <meta name="viewport" content="width=device-width, initial-scale=1.0">
    <title>DFT Agent - 密度泛函理论计算平台</title>
    <script src="https://cdn.tailwindcss.com"></script>
    <link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.4.0/css/all.min.css">
    <script>
        tailwind.config = {
            theme: {
                extend: {
                    colors: {
                        primary: '#3b82f6',
                        secondary: '#6366f1',
                        accent: '#8b5cf6',
                        dark: '#1e293b',
                        light: '#f8fafc'
                    },
                    animation: {
                        'pulse-slow': 'pulse 3s cubic-bezier(0.4, 0, 0.6, 1) infinite',
                        'float': 'float 6s ease-in-out infinite',
                    },
                    keyframes: {
                        float: {
                            '0%, 100%': { transform: 'translateY(0)' },
                            '50%': { transform: 'translateY(-10px)' },
                        }
                    }
                }
            }
        }
    </script>
    <style>
        @import url('https://fonts.googleapis.com/css2?family=Inter:wght@300;400;500;600;700&display=swap');
        
        body {
            font-family: 'Inter', sans-serif;
            background: linear-gradient(135deg, #f0f9ff 0%, #e0f2fe 100%);
            min-height: 100vh;
        }
        
        .molecule-card {
            transition: all 0.3s ease;
            box-shadow: 0 4px 20px rgba(0, 0, 0, 0.05);
        }
        
        .molecule-card:hover {
            transform: translateY(-5px);
            box-shadow: 0 10px 25px rgba(99, 102, 241, 0.2);
        }
        
        .terminal-output {
            font-family: 'SFMono-Regular', Consolas, 'Liberation Mono', Menlo, monospace;
            background: rgba(15, 23, 42, 0.9);
            border-radius: 0.5rem;
        }
        
        .atom-pulse {
            animation: pulse-slow 2s infinite;
        }
        
        .glow-border {
            box-shadow: 0 0 15px rgba(99, 102, 241, 0.3);
        }
        
        .progress-bar {
            height: 4px;
            background: linear-gradient(90deg, #6366f1, #8b5cf6);
            animation: progress-animation 2s infinite linear;
            background-size: 200% 100%;
        }
        
        @keyframes progress-animation {
            0% { background-position: 100% 0; }
            100% { background-position: -100% 0; }
        }
        
        .orbital-animation {
            animation: float 8s ease-in-out infinite;
        }
        
        .orbital-animation:nth-child(2) {
            animation-delay: 1s;
        }
        
        .orbital-animation:nth-child(3) {
            animation-delay: 2s;
        }
    </style>
</head>
<body class="min-h-screen py-8 px-4 sm:px-6 lg:px-8">
    <div class="max-w-6xl mx-auto">
        <!-- 页眉 -->
        <header class="text-center mb-12">
            <div class="flex items-center justify-center mb-4">
                <div class="w-12 h-12 rounded-full bg-gradient-to-r from-primary to-secondary flex items-center justify-center mr-3">
                    <i class="fas fa-atom text-white text-xl"></i>
                </div>
                <h1 class="text-4xl font-bold bg-clip-text text-transparent bg-gradient-to-r from-primary to-accent">DFT Agent</h1>
            </div>
            <p class="text-lg text-slate-600 max-w-2xl mx-auto">
                密度泛函理论计算平台 - 输入分子结构，实时获取DFT计算结果
            </p>
        </header>

        <!-- 主内容区 -->
        <main class="grid grid-cols-1 lg:grid-cols-3 gap-8">
            <!-- 输入区域 -->
            <div class="lg:col-span-1">
                <div class="bg-white rounded-2xl p-6 molecule-card">
                    <h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
                        <i class="fas fa-keyboard mr-2 text-secondary"></i>计算输入
                    </h2>
                    
                    <div class="mb-6">
                        <label class="block text-sm font-medium text-slate-700 mb-2">输入分子结构</label>
                        <div class="relative">
                            <input 
                                type="text" 
                                id="molecule-input" 
                                placeholder="例如: 计算LiNa的能量" 
                                class="w-full px-4 py-3 border border-slate-300 rounded-lg focus:ring-2 focus:ring-primary focus:border-transparent transition"
                            >
                            <button 
                                id="calculate-btn"
                                class="absolute right-2 top-1/2 transform -translate-y-1/2 bg-gradient-to-r from-primary to-secondary text-white px-4 py-1.5 rounded-lg hover:opacity-90 transition"
                            >
                                计算
                            </button>
                        </div>
                    </div>
                    
                    <div class="mt-8">
                        <h3 class="text-lg font-medium text-slate-800 mb-3 flex items-center">
                            <i class="fas fa-history mr-2 text-secondary"></i>最近计算
                        </h3>
                        <ul class="space-y-2">
                            <li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
                                <span class="text-slate-700">H₂O</span>
                                <span class="text-sm text-slate-500">-76.42 eV</span>
                            </li>
                            <li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
                                <span class="text-slate-700">CO₂</span>
                                <span class="text-sm text-slate-500">-187.65 eV</span>
                            </li>
                            <li class="flex items-center justify-between bg-slate-50 p-3 rounded-lg">
                                <span class="text-slate-700">CH₄</span>
                                <span class="text-sm text-slate-500">-40.52 eV</span>
                            </li>
                        </ul>
                    </div>
                </div>
                
                <div class="bg-white rounded-2xl p-6 molecule-card mt-8">
                    <h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
                        <i class="fas fa-info-circle mr-2 text-secondary"></i>DFT计算说明
                    </h2>
                    <p class="text-slate-600 mb-3">
                        密度泛函理论（DFT）是一种量子力学计算方法，用于研究多电子体系的电子结构。
                    </p>
                    <ul class="text-slate-600 space-y-2">
                        <li class="flex items-start">
                            <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
                            <span>输入分子式（如H₂O, CO₂）</span>
                        </li>
                        <li class="flex items-start">
                            <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
                            <span>系统自动生成分子结构</span>
                        </li>
                        <li class="flex items-start">
                            <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
                            <span>实时显示计算过程</span>
                        </li>
                        <li class="flex items-start">
                            <i class="fas fa-check-circle text-green-500 mt-1 mr-2"></i>
                            <span>获取HOMO/LUMO轨道可视化</span>
                        </li>
                    </ul>
                </div>
            </div>
            
            <!-- 输出区域 -->
            <div class="lg:col-span-2">
                <div class="bg-white rounded-2xl p-6 molecule-card">
                    <h2 class="text-xl font-semibold text-slate-800 mb-4 flex items-center">
                        <i class="fas fa-microchip mr-2 text-secondary"></i>计算过程
                    </h2>
                    
                    <div id="calculation-status" class="mb-6">
                        <div class="flex items-center mb-2">
                            <div class="w-6 h-6 rounded-full bg-primary flex items-center justify-center mr-2">
                                <i class="fas fa-play text-white text-xs"></i>
                            </div>
                            <span class="text-slate-800">准备开始计算...</span>
                        </div>
                        <div class="progress-bar w-full rounded-full"></div>
                    </div>
                    
                    <div class="terminal-output p-4 rounded-lg mb-6">
                        <div id="terminal-content" class="text-green-400 text-sm h-64 overflow-y-auto">
                            <div>> DFT Agent 已就绪</div>
                            <div>> 等待用户输入...</div>
                        </div>
                    </div>
                    
                    <div class="grid grid-cols-1 md:grid-cols-2 gap-4 mb-6">
                        <div class="bg-slate-50 rounded-lg p-4">
                            <h3 class="font-medium text-slate-700 mb-2 flex items-center">
                                <i class="fas fa-cube mr-2 text-secondary"></i>分子结构
                            </h3>
                            <div id="molecule-structure" class="flex items-center justify-center h-48">
                                <div class="text-center text-slate-400">
                                    <i class="fas fa-molecule text-4xl mb-2"></i>
                                    <p>等待分子结构数据...</p>
                                </div>
                            </div>
                        </div>
                        
                        <div class="bg-slate-50 rounded-lg p-4">
                            <h3 class="font-medium text-slate-700 mb-2 flex items-center">
                                <i class="fas fa-bolt mr-2 text-secondary"></i>能量信息
                            </h3>
                            <div id="energy-info" class="h-48 flex items-center justify-center">
                                <div class="text-center text-slate-400">
                                    <i class="fas fa-battery-quarter text-4xl mb-2"></i>
                                    <p>计算完成后显示能量数据</p>
                                </div>
                            </div>
                        </div>
                    </div>
                    
                    <div class="mb-6">
                        <h3 class="font-medium text-slate-700 mb-3 flex items-center">
                            <i class="fas fa-orbit mr-2 text-secondary"></i>分子轨道
                        </h3>
                        <div class="grid grid-cols-1 md:grid-cols-2 gap-4">
                            <div class="bg-slate-50 rounded-lg p-4">
                                <h4 class="text-sm font-medium text-slate-600 mb-2">HOMO (最高占据分子轨道)</h4>
                                <div id="homo-orbital" class="flex items-center justify-center h-40">
                                    <div class="text-center text-slate-400">
                                        <i class="fas fa-circle-notch text-3xl mb-2 orbital-animation"></i>
                                        <p class="text-sm">计算中...</p>
                                    </div>
                                </div>
                            </div>
                            <div class="bg-slate-50 rounded-lg p-4">
                                <h4 class="text-sm font-medium text-slate-600 mb-2">LUMO (最低未占分子轨道)</h4>
                                <div id="lumo-orbital" class="flex items-center justify-center h-40">
                                    <div class="text-center text-slate-400">
                                        <i class="fas fa-circle-notch text-3xl mb-2 orbital-animation" style="animation-delay: 0.5s"></i>
                                        <p class="text-sm">计算中...</p>
                                    </div>
                                </div>
                            </div>
                        </div>
                    </div>
                    
                    <div class="flex justify-end">
                        <button id="export-btn" class="px-4 py-2 bg-slate-100 text-slate-700 rounded-lg hover:bg-slate-200 transition flex items-center">
                            <i class="fas fa-download mr-2"></i>导出结果
                        </button>
                    </div>
                </div>
            </div>
        </main>
        
        <!-- 页脚 -->
        <footer class="mt-12 text-center text-slate-500 text-sm">
            <p>DFT Agent - 密度泛函理论计算平台 © 2023 | 量子化学计算工具</p>
            <p class="mt-1">本系统仅用于科研和教育目的</p>
        </footer>
    </div>

    <script>
        document.addEventListener('DOMContentLoaded', function() {
            const moleculeInput = document.getElementById('molecule-input');
            const calculateBtn = document.getElementById('calculate-btn');
            const terminalContent = document.getElementById('terminal-content');
            const moleculeStructure = document.getElementById('molecule-structure');
            const energyInfo = document.getElementById('energy-info');
            const homoOrbital = document.getElementById('homo-orbital');
            const lumoOrbital = document.getElementById('lumo-orbital');
            
            // 模拟分子结构图
            const moleculeImages = {
                'LiNa': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-16 h-16 rounded-full bg-blue-500 flex items-center justify-center text-white font-bold">Li</div><div class="absolute top-1/2 right-1/4 transform -translate-y-1/2 w-20 h-20 rounded-full bg-purple-500 flex items-center justify-center text-white font-bold">Na</div><div class="absolute inset-0 flex items-center justify-center"><div class="w-full h-1 bg-slate-300"></div></div></div><p class="mt-2 text-slate-700">Li-Na 分子结构</p></div>',
                'H2O': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute top-1/4 left-1/2 transform -translate-x-1/2 w-12 h-12 rounded-full bg-red-500 flex items-center justify-center text-white font-bold">O</div><div class="absolute bottom-1/4 left-1/4 w-10 h-10 rounded-full bg-blue-500 flex items-center justify-center text-white font-bold">H</div><div class="absolute bottom-1/4 right-1/4 w-10 h-10 rounded-full bg-blue-500 flex items-center justify-center text-white font-bold">H</div><div class="absolute inset-0 flex items-center justify-center"><div class="w-1/2 h-1 bg-slate-300 transform rotate-45 origin-bottom"></div><div class="w-1/2 h-1 bg-slate-300 transform -rotate-45 origin-bottom"></div></div></div><p class="mt-2 text-slate-700">H₂O 分子结构</p></div>',
                'default': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-20 h-20 rounded-full bg-gradient-to-r from-blue-500 to-purple-500 flex items-center justify-center text-white font-bold">M</div></div><p class="mt-2 text-slate-700">分子结构图</p></div>'
            };
            
            // 模拟能量数据
            const energyData = {
                'LiNa': {
                    total: '-5.42 eV',
                    fermi: '-2.15 eV',
                    homo: '-3.78 eV',
                    lumo: '-1.25 eV'
                },
                'H2O': {
                    total: '-76.42 eV',
                    fermi: '-7.18 eV',
                    homo: '-9.25 eV',
                    lumo: '-0.87 eV'
                },
                'default': {
                    total: '-0.00 eV',
                    fermi: '-0.00 eV',
                    homo: '-0.00 eV',
                    lumo: '-0.00 eV'
                }
            };
            
            // 模拟轨道图
            const orbitalImages = {
                'homo': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute inset-0 rounded-full border-4 border-green-500 opacity-70"></div><div class="absolute inset-8 rounded-full border-4 border-green-500 opacity-50"></div><div class="absolute inset-16 rounded-full border-4 border-green-500 opacity-30"></div><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-4 h-4 rounded-full bg-green-500"></div></div><p class="mt-2 text-slate-700">HOMO 轨道</p></div>',
                'lumo': '<div class="text-center"><div class="relative mx-auto w-32 h-32"><div class="absolute inset-0 rounded-full border-4 border-blue-500 opacity-70 transform rotate-45"></div><div class="absolute inset-8 rounded-full border-4 border-blue-500 opacity-50 transform rotate-45"></div><div class="absolute inset-16 rounded-full border-4 border-blue-500 opacity-30 transform rotate-45"></div><div class="absolute top-1/2 left-1/2 transform -translate-x-1/2 -translate-y-1/2 w-4 h-4 rounded-full bg-blue-500"></div></div><p class="mt-2 text-slate-700">LUMO 轨道</p></div>'
            };
            
            // 添加终端输出
            function addTerminalOutput(message) {
                const newLine = document.createElement('div');
                newLine.textContent = '> ' + message;
                newLine.className = 'terminal-line';
                terminalContent.appendChild(newLine);
                terminalContent.scrollTop = terminalContent.scrollHeight;
            }
            
            // 模拟计算过程
            function simulateCalculation(molecule) {
                // 重置显示
                moleculeStructure.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>生成分子结构...</p></div>';
                energyInfo.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>计算能量数据...</p></div>';
                homoOrbital.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>计算HOMO轨道...</p></div>';
                lumoOrbital.innerHTML = '<div class="text-center text-slate-400"><i class="fas fa-spinner fa-spin text-3xl mb-2"></i><p>计算LUMO轨道...</p></div>';
                
                // 清空终端
                terminalContent.innerHTML = '';
                
                // 开始模拟计算过程
                addTerminalOutput(`开始计算: ${molecule}`);
                
                setTimeout(() => {
                    addTerminalOutput('解析分子式...');
                    addTerminalOutput('生成初始几何结构...');
                    
                    // 显示分子结构
                    setTimeout(() => {
                        moleculeStructure.innerHTML = moleculeImages[molecule] || moleculeImages['default'];
                        addTerminalOutput('分子结构生成完成');
                    }, 1500);
                    
                    setTimeout(() => {
                        addTerminalOutput('初始化DFT计算参数...');
                        addTerminalOutput('使用PBE交换关联泛函');
                        addTerminalOutput('设置截断能量: 500 eV');
                    }, 3000);
                    
                    setTimeout(() => {
                        addTerminalOutput('开始自洽场迭代...');
                        
                        // 模拟迭代过程
                        for (let i = 1; i <= 5; i++) {
                            setTimeout(() => {
                                addTerminalOutput(`SCF迭代 ${i}: 能量变化 = ${(0.05 - i*0.01).toFixed(4)} eV`);
                            }, 3000 + i*1000);
                        }
                    }, 5000);
                    
                    setTimeout(() => {
                        addTerminalOutput('自洽场收敛完成');
                        addTerminalOutput('计算总能...');
                        
                        // 显示能量信息
                        const energy = energyData[molecule] || energyData['default'];
                        energyInfo.innerHTML = `
                            <div class="space-y-2">
                                <div class="flex justify-between">
                                    <span class="text-slate-600">总能量:</span>
                                    <span class="font-medium">${energy.total}</span>
                                </div>
                                <div class="flex justify-between">
                                    <span class="text-slate-600">费米能级:</span>
                                    <span class="font-medium">${energy.fermi}</span>
                                </div>
                                <div class="flex justify-between">
                                    <span class="text-slate-600">HOMO能量:</span>
                                    <span class="font-medium">${energy.homo}</span>
                                </div>
                                <div class="flex justify-between">
                                    <span class="text-slate-600">LUMO能量:</span>
                                    <span class="font-medium">${energy.lumo}</span>
                                </div>
                                <div class="mt-4 pt-2 border-t border-slate-200">
                                    <span class="text-sm text-slate-500">带隙: ${(parseFloat(energy.lumo) - parseFloat(energy.homo)).toFixed(2)} eV</span>
                                </div>
                            </div>
                        `;
                        
                        addTerminalOutput('计算分子轨道...');
                    }, 10000);
                    
                    setTimeout(() => {
                        addTerminalOutput('可视化HOMO/LUMO轨道...');
                        
                        // 显示轨道图
                        homoOrbital.innerHTML = orbitalImages['homo'];
                        lumoOrbital.innerHTML = orbitalImages['lumo'];
                        
                        addTerminalOutput('计算完成!');
                    }, 12000);
                }, 500);
            }
            
            // 计算按钮事件
            calculateBtn.addEventListener('click', function() {
                const molecule = moleculeInput.value.trim();
                if (!molecule) {
                    alert('请输入分子式');
                    return;
                }
                
                // 简单提取分子式
                let mol = 'default';
                if (molecule.includes('LiNa') || molecule.includes('lina')) mol = 'LiNa';
                if (molecule.includes('H2O') || molecule.includes('水') || molecule.includes('water')) mol = 'H2O';
                
                simulateCalculation(mol);
            });
            
            // 示例：模拟输入
            moleculeInput.value = '计算LiNa的能量';
        });
    </script>
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