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@ -24,7 +24,7 @@ The determinant-driven framework allows the programmer to include any arbitrary
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@ -163,7 +163,7 @@ The determinant-driven framework allows the programmer to include any arbitrary
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<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
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<div class="well">
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<div class="well" align="justify">
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<p><em>Quantum Package</em> is an open-source programming environment for quantum
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chemistry specially designed for wave function methods. Its main goal is the
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development of determinant-driven selected configuration interaction (sCI)
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@ -192,107 +192,6 @@ Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Fert
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</div>
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<div class="posts-list">
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<article class="post-preview">
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<a href="https://quantumpackage.github.io/qp2/post/full-ci/">
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<h2 class="post-title">Full-CI calculation</h2>
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</a>
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<span class="post-meta">
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Posted on February 5, 2019
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</span>
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<div class="post-entry">
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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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<a href="https://quantumpackage.github.io/qp2/post/full-ci/" class="post-read-more">[Read More]</a>
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</div>
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</article>
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<article class="post-preview">
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<a href="https://quantumpackage.github.io/qp2/post/hartree-fock/">
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<h2 class="post-title">Hartree-Fock calculation</h2>
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</a>
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<span class="post-meta">
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Posted on February 4, 2019
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</span>
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<div class="post-entry">
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<hr />
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<div style="position: relative; padding-bottom: 56.25%; height: 0; overflow: hidden;">
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<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>
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</div>
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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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</code></pre>
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<ol>
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<li>Run a HF calculation on the EZFIO and put the output in a file</li>
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</ol>
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<pre><code class="language-bash">qp run scf | tee hcn.ezfio.scf.out
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</code></pre>
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</div>
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</article>
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<article class="post-preview">
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<a href="https://quantumpackage.github.io/qp2/post/installation/">
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<h2 class="post-title">Installation</h2>
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</a>
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<span class="post-meta">
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Posted on February 3, 2019
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</span>
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<div class="post-entry">
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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
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<a href="https://quantumpackage.github.io/qp2/post/installation/" class="post-read-more">[Read More]</a>
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||||
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</div>
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||||
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</article>
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</div>
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||||
</div>
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||||
</div>
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||||
</div>
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||||
@ -349,7 +248,7 @@ Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Fert
|
||||
</p>
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<p class="credits theme-by text-muted">
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@ -229,7 +229,7 @@ First create a file named be.
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</p>
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@ -31,7 +31,7 @@ export EDITOR=vim You may need to tell your web …">
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|
||||
@ -185,18 +185,6 @@ get the Full-CI energy of the HCN molecule.</p>
|
||||
<p>That’s it!</p>
|
||||
|
||||
</article>
|
||||
|
||||
<ul class="pager blog-pager">
|
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|
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<a href="https://quantumpackage.github.io/qp2/page/tutorials/" data-toggle="tooltip" data-placement="top" title="Video Tutorials">← Previous Post</a>
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||||
</li>
|
||||
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||||
</ul>
|
||||
|
||||
|
||||
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
@ -253,7 +241,7 @@ get the Full-CI energy of the HCN molecule.</p>
|
||||
</p>
|
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<p class="credits theme-by text-muted">
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@ -22,7 +22,7 @@
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@ -142,18 +142,6 @@
|
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</ul>
|
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@ -210,7 +198,7 @@
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@ -194,18 +194,6 @@
|
||||
</code></pre>
|
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</article>
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@ -262,7 +250,7 @@
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@ -170,22 +170,6 @@
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</code></pre>
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</article>
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@ -242,7 +226,7 @@
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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">
|
||||
@ -268,7 +268,7 @@
|
||||
</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>
|
||||
<a href="http://gohugo.io">Hugo v0.54.0</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>
|
||||
|
||||
@ -24,7 +24,7 @@
|
||||
<meta property="og:type" content="website" />
|
||||
<meta property="og:site_name" content="Quantum Package" />
|
||||
|
||||
<meta name="generator" content="Hugo 0.53" />
|
||||
<meta name="generator" content="Hugo 0.54.0" />
|
||||
<link rel="canonical" href="https://quantumpackage.github.io/post/installation/" />
|
||||
<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">
|
||||
@ -203,18 +203,6 @@
|
||||
</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="Hartree-Fock calculation">Next Post →</a>
|
||||
</li>
|
||||
|
||||
</ul>
|
||||
|
||||
|
||||
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
@ -271,7 +259,7 @@
|
||||
</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>
|
||||
<a href="http://gohugo.io">Hugo v0.54.0</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>
|
||||
|
||||
14
src/layouts/index.html
Normal file
14
src/layouts/index.html
Normal file
@ -0,0 +1,14 @@
|
||||
{{ define "main" }}
|
||||
<div role="main" class="container">
|
||||
<div class="row">
|
||||
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||||
{{ with .Content }}
|
||||
<div class="well" align="justify">
|
||||
{{.}}
|
||||
</div>
|
||||
{{ end }}
|
||||
</div>
|
||||
</div>
|
||||
</div>
|
||||
{{ end }}
|
||||
|
||||
@ -19,7 +19,7 @@
|
||||
<meta property="og:type" content="website" />
|
||||
<meta property="og:site_name" content="Quantum Package" />
|
||||
|
||||
<meta name="generator" content="Hugo 0.53" />
|
||||
<meta name="generator" content="Hugo 0.54.0" />
|
||||
<link rel="canonical" href="https://quantumpackage.github.io/tags/" />
|
||||
<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">
|
||||
@ -187,7 +187,7 @@
|
||||
</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>
|
||||
<a href="http://gohugo.io">Hugo v0.54.0</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>
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user