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<meta name="description" content="Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file.">
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<meta property="og:description" content="Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file.">
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<meta name="twitter:description" content="Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a …">
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<h1>Full-CI</h1>
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Posted on February 5, 2019
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<h1 id="full-ci-calculation">Full-CI calculation</h1>
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<ol>
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<li>Enter in qpsh mode for auto completion</li>
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</ol>
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<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
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</code></pre>
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<ol>
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<li>Create an EZFIO DATA BASE from .xyz</li>
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</ol>
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<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
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# output:: hcn.ezfio DATA BASE
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</code></pre>
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<ol>
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<li>Run a HF calculation on the EZFIO</li>
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</ol>
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<pre><code class="language-bash">qp run scf | tee output_file.scf.out
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# output:: create MO basis in the EZFIO
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</code></pre>
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<ol>
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<li>Freeze the <em>1s</em> orbitals in the EZFIO</li>
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</ol>
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<pre><code class="language-bash">qp set_frozen_core
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</code></pre>
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<ol>
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<li>Run the CIPSI algorithm on the EZFIO</li>
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</ol>
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<pre><code class="language-bash">qp run fci | tee output_file.fci.out
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</code></pre>
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<ol>
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<li>Check the CONVERGENCE of the ENERGY</li>
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</ol>
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<pre><code class="language-bash">qp_e_conv_fci hcn.ezfio
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# output:: hcn.ezfio.1.conv and pdf
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</code></pre>
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<a href="https://quantumpackage.github.io/qp2/post/hartree-fock/" data-toggle="tooltip" data-placement="top" title="Video Tutorials">← Previous Post</a>
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•
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2019
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•
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<a href="https://quantumpackage.github.io/qp2">Quantum Package</a>
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post/hartree-fock/index.html
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<meta name="description" content=" Hartree-Fock calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out ">
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<meta property="og:description" content=" Hartree-Fock calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out ">
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<link rel="alternate" href="https://quantumpackage.github.io/qp2/index.xml" type="application/rss+xml" title="Quantum Package">
|
||||||
|
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.7.1/katex.min.css" integrity="sha384-wITovz90syo1dJWVh32uuETPVEtGigN07tkttEqPv+uR2SE/mbQcG7ATL28aI9H0" crossorigin="anonymous">
|
||||||
|
<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.0.13/css/all.css" integrity="sha384-DNOHZ68U8hZfKXOrtjWvjxusGo9WQnrNx2sqG0tfsghAvtVlRW3tvkXWZh58N9jp" crossorigin="anonymous">
|
||||||
|
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
|
||||||
|
<link rel="stylesheet" href="https://quantumpackage.github.io/qp2/css/main.css" />
|
||||||
|
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
|
||||||
|
<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" />
|
||||||
|
<link rel="stylesheet" href="https://quantumpackage.github.io/qp2/css/pygment_highlights.css" />
|
||||||
|
<link rel="stylesheet" href="https://quantumpackage.github.io/qp2/css/highlight.min.css" />
|
||||||
|
|
||||||
|
</head>
|
||||||
|
|
||||||
|
<body>
|
||||||
|
<nav class="navbar navbar-default navbar-fixed-top navbar-custom">
|
||||||
|
<div class="container-fluid">
|
||||||
|
<div class="navbar-header">
|
||||||
|
<button type="button" class="navbar-toggle" data-toggle="collapse" data-target="#main-navbar">
|
||||||
|
<span class="sr-only">Toggle navigation</span>
|
||||||
|
<span class="icon-bar"></span>
|
||||||
|
<span class="icon-bar"></span>
|
||||||
|
<span class="icon-bar"></span>
|
||||||
|
</button>
|
||||||
|
<a class="navbar-brand" href="https://quantumpackage.github.io/qp2">Quantum Package</a>
|
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|
</div>
|
||||||
|
|
||||||
|
<div class="collapse navbar-collapse" id="main-navbar">
|
||||||
|
<ul class="nav navbar-nav navbar-right">
|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Tutorials" href="https://quantumpackage.github.io/qp2/page/tutorials">Tutorials</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Documentation" href="https://quantum-package.readthedocs.io">Documentation</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Try in the browser" href="https://quantumpackage.github.io/qp2/page/try">Try in the browser</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Source code" href="https://github.com/QuantumPackage/qp2">Source code</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
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|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="avatar-container">
|
||||||
|
<div class="avatar-img-border">
|
||||||
|
|
||||||
|
<a title="Quantum Package" href="https://quantumpackage.github.io/qp2">
|
||||||
|
<img class="avatar-img" src="https://quantumpackage.github.io/qp2/img/QP2_circle.png" alt="Quantum Package" />
|
||||||
|
</a>
|
||||||
|
|
||||||
|
</div>
|
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|
</div>
|
||||||
|
|
||||||
|
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|
||||||
|
</nav>
|
||||||
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||||||
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|
||||||
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||||||
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|
||||||
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|
||||||
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|
||||||
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|
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|
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|
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|
||||||
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<div class="row">
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|
||||||
|
<div class="post-heading">
|
||||||
|
<h1>Video Tutorials</h1>
|
||||||
|
|
||||||
|
|
||||||
|
<span class="post-meta">
|
||||||
|
Posted on February 4, 2019
|
||||||
|
|
||||||
|
</span>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
</div>
|
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|
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|
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|
||||||
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|
||||||
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|
||||||
|
<div class="container">
|
||||||
|
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|
||||||
|
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||||
|
<article role="main" class="blog-post">
|
||||||
|
|
||||||
|
|
||||||
|
<hr />
|
||||||
|
|
||||||
|
<h1 id="hartree-fock-calculation">Hartree-Fock calculation</h1>
|
||||||
|
|
||||||
|
|
||||||
|
<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
|
||||||
|
<iframe src="//www.youtube.com/embed/KIl_xq-NRLo" style="position: absolute; top: 0; left: 0; width: 100%; height: 100%; border:0;" allowfullscreen title="YouTube Video"></iframe>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Enter in qpsh mode for auto completion</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Create an EZFIO DATA BASE from .xyz</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Run a HF calculation on the EZFIO and put the output in a file</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">qp run scf | tee hcn.ezfio.scf.out
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
</article>
|
||||||
|
|
||||||
|
<ul class="pager blog-pager">
|
||||||
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<li class="previous">
|
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<a href="https://quantumpackage.github.io/qp2/post/installation/" data-toggle="tooltip" data-placement="top" title="Video Tutorials">← Previous Post</a>
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<li class="next">
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/full-ci/" data-toggle="tooltip" data-placement="top" title="Full-CI">Next Post →</a>
|
||||||
|
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|
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|
||||||
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|
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|
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|
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|
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|
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|
<footer>
|
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<div class="container">
|
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<ul class="list-inline text-center footer-links">
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<a href="mailto:quantum.package@gmail.com" title="Email me">
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<i class="fa fa-circle fa-stack-2x"></i>
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<li>
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<a href="https://github.com/QuantumPackage/qp2" title="GitHub">
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<i class="fa fa-circle fa-stack-2x"></i>
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|
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|
||||||
|
</ul>
|
||||||
|
<p class="credits copyright text-muted">
|
||||||
|
|
||||||
|
•
|
||||||
|
2019
|
||||||
|
|
||||||
|
|
||||||
|
•
|
||||||
|
<a href="https://quantumpackage.github.io/qp2">Quantum Package</a>
|
||||||
|
|
||||||
|
</p>
|
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<p class="credits theme-by text-muted">
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</footer>
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<script src="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.7.1/katex.min.js" integrity="sha384-/y1Nn9+QQAipbNQWU65krzJralCnuOasHncUFXGkdwntGeSvQicrYkiUBwsgUqc1" crossorigin="anonymous"></script>
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<script src="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.7.1/contrib/auto-render.min.js" integrity="sha384-dq1/gEHSxPZQ7DdrM82ID4YVol9BYyU7GbWlIwnwyPzotpoc57wDw/guX8EaYGPx" crossorigin="anonymous"></script>
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<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
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<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
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<script> hljs.initHighlightingOnLoad(); </script>
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|
</body>
|
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</html>
|
||||||
|
|
||||||
298
post/index.html
Normal file
298
post/index.html
Normal file
@ -0,0 +1,298 @@
|
|||||||
|
<!DOCTYPE html>
|
||||||
|
<html lang="en">
|
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<head>
|
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|
<meta charset="utf-8" />
|
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<meta http-equiv="X-UA-Compatible" content="IE=edge">
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<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0">
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<meta property="og:title" content="Posts" />
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<meta name="twitter:title" content="Posts" />
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<meta name="author" content=""/>
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<meta property="og:image" content="https://quantumpackage.github.io/qp2/img/QP2_circle.png" />
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<meta name="generator" content="Hugo 0.53" />
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<link rel="canonical" href="https://quantumpackage.github.io/post/" />
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<link rel="alternate" href="https://quantumpackage.github.io/qp2/index.xml" type="application/rss+xml" title="Quantum Package">
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<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.7.1/katex.min.css" integrity="sha384-wITovz90syo1dJWVh32uuETPVEtGigN07tkttEqPv+uR2SE/mbQcG7ATL28aI9H0" crossorigin="anonymous">
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<link rel="stylesheet" href="https://use.fontawesome.com/releases/v5.0.13/css/all.css" integrity="sha384-DNOHZ68U8hZfKXOrtjWvjxusGo9WQnrNx2sqG0tfsghAvtVlRW3tvkXWZh58N9jp" crossorigin="anonymous">
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||||||
|
<link rel="stylesheet" href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous">
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<link rel="stylesheet" href="https://quantumpackage.github.io/qp2/css/main.css" />
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<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Lora:400,700,400italic,700italic" />
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||||||
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<link rel="stylesheet" href="https://fonts.googleapis.com/css?family=Open+Sans:300italic,400italic,600italic,700italic,800italic,400,300,600,700,800" />
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<body>
|
||||||
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<nav class="navbar navbar-default navbar-fixed-top navbar-custom">
|
||||||
|
<div class="container-fluid">
|
||||||
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<div class="navbar-header">
|
||||||
|
<button type="button" class="navbar-toggle" data-toggle="collapse" data-target="#main-navbar">
|
||||||
|
<span class="sr-only">Toggle navigation</span>
|
||||||
|
<span class="icon-bar"></span>
|
||||||
|
<span class="icon-bar"></span>
|
||||||
|
<span class="icon-bar"></span>
|
||||||
|
</button>
|
||||||
|
<a class="navbar-brand" href="https://quantumpackage.github.io/qp2">Quantum Package</a>
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<li>
|
||||||
|
<a title="Tutorials" href="https://quantumpackage.github.io/qp2/page/tutorials">Tutorials</a>
|
||||||
|
</li>
|
||||||
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|
||||||
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|
||||||
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|
||||||
|
<li>
|
||||||
|
<a title="Documentation" href="https://quantum-package.readthedocs.io">Documentation</a>
|
||||||
|
</li>
|
||||||
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|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Try in the browser" href="https://quantumpackage.github.io/qp2/page/try">Try in the browser</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Source code" href="https://github.com/QuantumPackage/qp2">Source code</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
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|
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|
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|
||||||
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|
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|
</ul>
|
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|
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|
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<div class="avatar-container">
|
||||||
|
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|
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|
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|
||||||
|
<img class="avatar-img" src="https://quantumpackage.github.io/qp2/img/QP2_circle.png" alt="Quantum Package" />
|
||||||
|
</a>
|
||||||
|
|
||||||
|
</div>
|
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|
</div>
|
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|
|
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|
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|
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|
</nav>
|
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|
|
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|
|
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|
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|
<header class="header-section ">
|
||||||
|
<div class="intro-header no-img">
|
||||||
|
<div class="container">
|
||||||
|
<div class="row">
|
||||||
|
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|
||||||
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|
||||||
|
<h1>Posts</h1>
|
||||||
|
<hr class="small">
|
||||||
|
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|
||||||
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|
||||||
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||||||
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|
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|
||||||
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|
||||||
|
<div class="posts-list">
|
||||||
|
|
||||||
|
<article class="post-preview">
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/full-ci/">
|
||||||
|
<h2 class="post-title">Full-CI</h2>
|
||||||
|
|
||||||
|
|
||||||
|
</a>
|
||||||
|
|
||||||
|
<p class="post-meta">
|
||||||
|
Posted on February 5, 2019
|
||||||
|
</p>
|
||||||
|
<div class="post-entry">
|
||||||
|
|
||||||
|
Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file.
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/full-ci/" class="post-read-more">[Read More]</a>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</article>
|
||||||
|
|
||||||
|
<article class="post-preview">
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/hartree-fock/">
|
||||||
|
<h2 class="post-title">Video Tutorials</h2>
|
||||||
|
|
||||||
|
|
||||||
|
</a>
|
||||||
|
|
||||||
|
<p class="post-meta">
|
||||||
|
Posted on February 4, 2019
|
||||||
|
</p>
|
||||||
|
<div class="post-entry">
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<hr />
|
||||||
|
|
||||||
|
<h1 id="hartree-fock-calculation">Hartree-Fock calculation</h1>
|
||||||
|
|
||||||
|
|
||||||
|
<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
|
||||||
|
<iframe src="//www.youtube.com/embed/KIl_xq-NRLo" style="position: absolute; top: 0; left: 0; width: 100%; height: 100%; border:0;" allowfullscreen title="YouTube Video"></iframe>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Enter in qpsh mode for auto completion</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">~/your_path_to_qp/bin/qpsh
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Create an EZFIO DATA BASE from .xyz</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">qp create_ezfio -b 6-31g hcn.xyz
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Run a HF calculation on the EZFIO and put the output in a file</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">qp run scf | tee hcn.ezfio.scf.out
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</article>
|
||||||
|
|
||||||
|
<article class="post-preview">
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/installation/">
|
||||||
|
<h2 class="post-title">Video Tutorials</h2>
|
||||||
|
|
||||||
|
|
||||||
|
</a>
|
||||||
|
|
||||||
|
<p class="post-meta">
|
||||||
|
Posted on February 3, 2019
|
||||||
|
</p>
|
||||||
|
<div class="post-entry">
|
||||||
|
|
||||||
|
Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package
|
||||||
|
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/installation/" class="post-read-more">[Read More]</a>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</article>
|
||||||
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|
||||||
|
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|
||||||
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|
||||||
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</ul>
|
||||||
|
<p class="credits copyright text-muted">
|
||||||
|
|
||||||
|
•
|
||||||
|
2019
|
||||||
|
|
||||||
|
|
||||||
|
•
|
||||||
|
<a href="https://quantumpackage.github.io/qp2">Quantum Package</a>
|
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|
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</p>
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44
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Normal file
44
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|
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|
<?xml version="1.0" encoding="utf-8" standalone="yes" ?>
|
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<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
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<link>https://quantumpackage.github.io/qp2/post/</link>
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<description>Recent content in Posts on Quantum Package</description>
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<lastBuildDate>Tue, 05 Feb 2019 16:39:50 +0100</lastBuildDate>
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|
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|
||||||
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|
||||||
|
<item>
|
||||||
|
<title>Full-CI</title>
|
||||||
|
<link>https://quantumpackage.github.io/qp2/post/full-ci/</link>
|
||||||
|
<pubDate>Tue, 05 Feb 2019 16:39:50 +0100</pubDate>
|
||||||
|
<author>quantum.package@gmail.com</author>
|
||||||
|
<guid>https://quantumpackage.github.io/qp2/post/full-ci/</guid>
|
||||||
|
<description>Full-CI calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz # output:: hcn.ezfio DATA BASE Run a HF calculation on the EZFIO qp run scf | tee output_file.scf.out # output:: create MO basis in the EZFIO Freeze the 1s orbitals in the EZFIO qp set_frozen_core Run the CIPSI algorithm on the EZFIO qp run fci | tee output_file.</description>
|
||||||
|
</item>
|
||||||
|
|
||||||
|
<item>
|
||||||
|
<title>Video Tutorials</title>
|
||||||
|
<link>https://quantumpackage.github.io/qp2/post/hartree-fock/</link>
|
||||||
|
<pubDate>Mon, 04 Feb 2019 16:39:50 +0100</pubDate>
|
||||||
|
<author>quantum.package@gmail.com</author>
|
||||||
|
<guid>https://quantumpackage.github.io/qp2/post/hartree-fock/</guid>
|
||||||
|
<description> Hartree-Fock calculation Enter in qpsh mode for auto completion ~/your_path_to_qp/bin/qpsh Create an EZFIO DATA BASE from .xyz qp create_ezfio -b 6-31g hcn.xyz Run a HF calculation on the EZFIO and put the output in a file qp run scf | tee hcn.ezfio.scf.out </description>
|
||||||
|
</item>
|
||||||
|
|
||||||
|
<item>
|
||||||
|
<title>Video Tutorials</title>
|
||||||
|
<link>https://quantumpackage.github.io/qp2/post/installation/</link>
|
||||||
|
<pubDate>Sun, 03 Feb 2019 16:39:50 +0100</pubDate>
|
||||||
|
<author>quantum.package@gmail.com</author>
|
||||||
|
<guid>https://quantumpackage.github.io/qp2/post/installation/</guid>
|
||||||
|
<description>Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package
|
||||||
|
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables</description>
|
||||||
|
</item>
|
||||||
|
|
||||||
|
</channel>
|
||||||
|
</rss>
|
||||||
301
post/installation/index.html
Normal file
301
post/installation/index.html
Normal file
@ -0,0 +1,301 @@
|
|||||||
|
<!DOCTYPE html>
|
||||||
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<html lang="en">
|
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|
||||||
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<meta property="og:title" content="Video Tutorials" />
|
||||||
|
<meta name="twitter:title" content="Video Tutorials" />
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<meta name="description" content="Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package
|
||||||
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zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the smiling cow appears, load the environment variables">
|
||||||
|
<meta property="og:description" content="Installation Download the source files git clone https://github.com/QuantumPackage/qp2.git Install the dependencies ./configure # tells you what to install. See in INSTALL.rst USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED ./configure --install something The following libraries are needed for the ocaml package
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|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Try in the browser" href="https://quantumpackage.github.io/qp2/page/try">Try in the browser</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a title="Source code" href="https://github.com/QuantumPackage/qp2">Source code</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</ul>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="avatar-container">
|
||||||
|
<div class="avatar-img-border">
|
||||||
|
|
||||||
|
<a title="Quantum Package" href="https://quantumpackage.github.io/qp2">
|
||||||
|
<img class="avatar-img" src="https://quantumpackage.github.io/qp2/img/QP2_circle.png" alt="Quantum Package" />
|
||||||
|
</a>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
</nav>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<header class="header-section ">
|
||||||
|
|
||||||
|
<div class="intro-header no-img">
|
||||||
|
|
||||||
|
<div class="container">
|
||||||
|
<div class="row">
|
||||||
|
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||||
|
<div class="post-heading">
|
||||||
|
<h1>Video Tutorials</h1>
|
||||||
|
|
||||||
|
|
||||||
|
<span class="post-meta">
|
||||||
|
Posted on February 3, 2019
|
||||||
|
|
||||||
|
</span>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</header>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<div class="container">
|
||||||
|
<div class="row">
|
||||||
|
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||||
|
<article role="main" class="blog-post">
|
||||||
|
|
||||||
|
|
||||||
|
<hr />
|
||||||
|
|
||||||
|
<h1 id="installation">Installation</h1>
|
||||||
|
|
||||||
|
|
||||||
|
<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
|
||||||
|
<iframe src="//www.youtube.com/embed/Un69atP2-30" style="position: absolute; top: 0; left: 0; width: 100%; height: 100%; border:0;" allowfullscreen title="YouTube Video"></iframe>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Download the source files</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">git clone https://github.com/QuantumPackage/qp2.git
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Install the dependencies</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">./configure # tells you what to install. See in INSTALL.rst
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li><em>USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED</em></li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">./configure --install something
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li><p>The following libraries are needed for the ocaml package</p>
|
||||||
|
|
||||||
|
<ul>
|
||||||
|
<li>zlib1g-dev</li>
|
||||||
|
<li>libncurses5-dev</li>
|
||||||
|
<li>pkg-config</li>
|
||||||
|
<li>libgmp3-dev</li>
|
||||||
|
<li>m4</li>
|
||||||
|
</ul></li>
|
||||||
|
|
||||||
|
<li><p>Once the smiling cow appears, load the environment variables</p></li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">source quantum_package.rc
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Define your compilation configuration file</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">./configure -c ./config/a_file.cfg
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
<ol>
|
||||||
|
<li>Compile with Ninja</li>
|
||||||
|
</ol>
|
||||||
|
|
||||||
|
<pre><code class="language-bash">ninja
|
||||||
|
</code></pre>
|
||||||
|
|
||||||
|
</article>
|
||||||
|
|
||||||
|
<ul class="pager blog-pager">
|
||||||
|
|
||||||
|
|
||||||
|
<li class="next">
|
||||||
|
<a href="https://quantumpackage.github.io/qp2/post/hartree-fock/" data-toggle="tooltip" data-placement="top" title="Video Tutorials">Next Post →</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
</ul>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<footer>
|
||||||
|
<div class="container">
|
||||||
|
<div class="row">
|
||||||
|
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||||
|
<ul class="list-inline text-center footer-links">
|
||||||
|
|
||||||
|
<li>
|
||||||
|
<a href="mailto:quantum.package@gmail.com" title="Email me">
|
||||||
|
<span class="fa-stack fa-lg">
|
||||||
|
<i class="fa fa-circle fa-stack-2x"></i>
|
||||||
|
<i class="fas fa-envelope fa-stack-1x fa-inverse"></i>
|
||||||
|
</span>
|
||||||
|
</a>
|
||||||
|
</li>
|
||||||
|
<li>
|
||||||
|
<a href="https://github.com/QuantumPackage/qp2" title="GitHub">
|
||||||
|
<span class="fa-stack fa-lg">
|
||||||
|
<i class="fa fa-circle fa-stack-2x"></i>
|
||||||
|
<i class="fab fa-github fa-stack-1x fa-inverse"></i>
|
||||||
|
</span>
|
||||||
|
</a>
|
||||||
|
</li>
|
||||||
|
<li>
|
||||||
|
<a href="https://twitter.com/quantum_package" title="Twitter">
|
||||||
|
<span class="fa-stack fa-lg">
|
||||||
|
<i class="fa fa-circle fa-stack-2x"></i>
|
||||||
|
<i class="fab fa-twitter fa-stack-1x fa-inverse"></i>
|
||||||
|
</span>
|
||||||
|
</a>
|
||||||
|
</li>
|
||||||
|
<li>
|
||||||
|
<a href="https://www.youtube.com/channel/UC3a7Yakg9gk36G3HKDIFaYw" title="Youtube">
|
||||||
|
<span class="fa-stack fa-lg">
|
||||||
|
<i class="fa fa-circle fa-stack-2x"></i>
|
||||||
|
<i class="fab fa-youtube fa-stack-1x fa-inverse"></i>
|
||||||
|
</span>
|
||||||
|
</a>
|
||||||
|
</li>
|
||||||
|
|
||||||
|
</ul>
|
||||||
|
<p class="credits copyright text-muted">
|
||||||
|
|
||||||
|
•
|
||||||
|
2019
|
||||||
|
|
||||||
|
|
||||||
|
•
|
||||||
|
<a href="https://quantumpackage.github.io/qp2">Quantum Package</a>
|
||||||
|
|
||||||
|
</p>
|
||||||
|
|
||||||
|
<p class="credits theme-by text-muted">
|
||||||
|
<a href="http://gohugo.io">Hugo v0.53</a> powered • Theme by <a href="http://deanattali.com/beautiful-jekyll/">Beautiful Jekyll</a> adapted to <a href="https://github.com/halogenica/beautifulhugo">Beautiful Hugo</a>
|
||||||
|
|
||||||
|
</p>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</footer>
|
||||||
|
|
||||||
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.7.1/katex.min.js" integrity="sha384-/y1Nn9+QQAipbNQWU65krzJralCnuOasHncUFXGkdwntGeSvQicrYkiUBwsgUqc1" crossorigin="anonymous"></script>
|
||||||
|
<script src="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.7.1/contrib/auto-render.min.js" integrity="sha384-dq1/gEHSxPZQ7DdrM82ID4YVol9BYyU7GbWlIwnwyPzotpoc57wDw/guX8EaYGPx" crossorigin="anonymous"></script>
|
||||||
|
<script src="https://code.jquery.com/jquery-1.12.4.min.js" integrity="sha256-ZosEbRLbNQzLpnKIkEdrPv7lOy9C27hHQ+Xp8a4MxAQ=" crossorigin="anonymous"></script>
|
||||||
|
<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script>
|
||||||
|
<script src="https://quantumpackage.github.io/qp2/js/main.js"></script>
|
||||||
|
<script src="https://quantumpackage.github.io/qp2/js/highlight.min.js"></script>
|
||||||
|
<script> hljs.initHighlightingOnLoad(); </script>
|
||||||
|
<script> renderMathInElement(document.body); </script>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</body>
|
||||||
|
</html>
|
||||||
|
|
||||||
1
post/page/1/index.html
Normal file
1
post/page/1/index.html
Normal file
@ -0,0 +1 @@
|
|||||||
|
<!DOCTYPE html><html><head><title>https://quantumpackage.github.io/qp2/post/</title><link rel="canonical" href="https://quantumpackage.github.io/qp2/post/"/><meta name="robots" content="noindex"><meta charset="utf-8" /><meta http-equiv="refresh" content="0; url=https://quantumpackage.github.io/qp2/post/" /></head></html>
|
||||||
Loading…
Reference in New Issue
Block a user