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98
index.html
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@ -187,6 +187,104 @@ systems.</p>
<div class="posts-list"> <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>
<span class="post-meta">
Posted on February 5, 2019
</span>
<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>
<span class="post-meta">
Posted on February 4, 2019
</span>
<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>
<span class="post-meta">
Posted on February 3, 2019
</span>
<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>
</div> </div>

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@ -7,11 +7,39 @@
<generator>Hugo -- gohugo.io</generator> <generator>Hugo -- gohugo.io</generator>
<managingEditor>quantum.package@gmail.com</managingEditor> <managingEditor>quantum.package@gmail.com</managingEditor>
<webMaster>quantum.package@gmail.com</webMaster> <webMaster>quantum.package@gmail.com</webMaster>
<lastBuildDate>Wed, 23 Jan 2019 22:35:00 +0100</lastBuildDate> <lastBuildDate>Tue, 05 Feb 2019 16:39:50 +0100</lastBuildDate>
<atom:link href="https://quantumpackage.github.io/qp2/index.xml" rel="self" type="application/rss+xml" /> <atom:link href="https://quantumpackage.github.io/qp2/index.xml" rel="self" type="application/rss+xml" />
<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>
<item> <item>
<title>QP terminal</title> <title>QP terminal</title>
<link>https://quantumpackage.github.io/qp2/page/try/</link> <link>https://quantumpackage.github.io/qp2/page/try/</link>
@ -31,15 +59,7 @@ First create a file named be.</description>
<pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate> <pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate>
<author>quantum.package@gmail.com</author> <author>quantum.package@gmail.com</author>
<guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid> <guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid>
<description>Installation Download the source files <description> Installation Hartree-Fock Full-CI </description>
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 &amp;ndash;install something
The following libraries are needed for the ocaml package
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES
source quantum_package.rc</description>
</item> </item>
</channel> </channel>

18
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@ -156,16 +156,14 @@ First create a file named be.
</p> </p>
<div class="post-entry"> <div class="post-entry">
Installation Download the source files <hr />
git clone https://github.com/QuantumPackage/qp2.git
Install the dependencies <ul>
./configure # tells you what to install. See in INSTALL.rst <li><a href="https://quantumpackage.github.io/qp2/post/Installation">Installation</a></li>
!! USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED !! <li><a href="https://quantumpackage.github.io/qp2/post/Hartree-Fock">Hartree-Fock</a></li>
./configure &ndash;install something <li><a href="https://quantumpackage.github.io/qp2/post/Full-CI">Full-CI</a></li>
The following libraries are needed for the ocaml package </ul>
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES
source quantum_package.rc
<a href="https://quantumpackage.github.io/qp2/page/tutorials/" class="post-read-more">[Read More]</a>
</div> </div>

10
page/index.xml
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@ -31,15 +31,7 @@ First create a file named be.</description>
<pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate> <pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate>
<author>quantum.package@gmail.com</author> <author>quantum.package@gmail.com</author>
<guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid> <guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid>
<description>Installation Download the source files <description> Installation Hartree-Fock Full-CI </description>
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 &amp;ndash;install something
The following libraries are needed for the ocaml package
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES
source quantum_package.rc</description>
</item> </item>
</channel> </channel>

84
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@ -8,29 +8,9 @@
<title>Video Tutorials</title> <title>Video Tutorials</title>
<meta property="og:title" content="Video Tutorials" /> <meta property="og:title" content="Video Tutorials" />
<meta name="twitter:title" content="Video Tutorials" /> <meta name="twitter:title" content="Video Tutorials" />
<meta name="description" content="Installation Download the source files <meta name="description" content=" Installation Hartree-Fock Full-CI ">
git clone https://github.com/QuantumPackage/qp2.git <meta property="og:description" content=" Installation Hartree-Fock Full-CI ">
Install the dependencies <meta name="twitter:description" content=" Installation Hartree-Fock Full-CI ">
./configure # tells you what to install. See in INSTALL.rst
!! USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED !!
./configure &ndash;install something
The following libraries are needed for the ocaml package
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES
source quantum_package.rc">
<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 &ndash;install something
The following libraries are needed for the ocaml package
zlib1g-dev libncurses5-dev pkg-config libgmp3-dev m4 Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES
source quantum_package.rc">
<meta name="twitter: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 …">
<meta name="author" content=""/> <meta name="author" content=""/>
<link href='https://quantumpackage.github.io/qp2/favicon' rel='icon' type='image/x-icon'/> <link href='https://quantumpackage.github.io/qp2/favicon' rel='icon' type='image/x-icon'/>
<meta property="og:image" content="https://quantumpackage.github.io/qp2/img/QP2_circle.png" /> <meta property="og:image" content="https://quantumpackage.github.io/qp2/img/QP2_circle.png" />
@ -153,61 +133,13 @@ git clone https://github.com/QuantumPackage/qp2.git
<div class="row"> <div class="row">
<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1"> <div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
<article role="main" class="blog-post"> <article role="main" class="blog-post">
<hr />
<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><p>Download the source files</p>
<p>git clone <a href="https://github.com/QuantumPackage/qp2.git">https://github.com/QuantumPackage/qp2.git</a></p></li>
<li><p>Install the dependencies</p>
<p>./configure # tells you what to install. See in INSTALL.rst</p></li>
<li><p>!! USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED !!</p>
<p>./configure &ndash;install something</p></li>
<li><p>The following libraries are needed for the ocaml package</p>
<ul> <ul>
<li>zlib1g-dev</li> <li><a href="https://quantumpackage.github.io/qp2/post/Installation">Installation</a></li>
<li>libncurses5-dev</li> <li><a href="https://quantumpackage.github.io/qp2/post/Hartree-Fock">Hartree-Fock</a></li>
<li>pkg-config</li> <li><a href="https://quantumpackage.github.io/qp2/post/Full-CI">Full-CI</a></li>
<li>libgmp3-dev</li> </ul>
<li>m4</li>
</ul></li>
<li><p>Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES</p>
<p>source quantum_package.rc</p></li>
<li><p>Define your COMPILATION CONFIGURATION FILE</p>
<p>./configure -c ./config/a_file.cfg</p></li>
<li><p>COMPILE with NINJA</p>
<p>ninja</p></li>
</ol>
<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>
</article> </article>

23
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@ -2,6 +2,21 @@
<urlset xmlns="http://www.sitemaps.org/schemas/sitemap/0.9" <urlset xmlns="http://www.sitemaps.org/schemas/sitemap/0.9"
xmlns:xhtml="http://www.w3.org/1999/xhtml"> xmlns:xhtml="http://www.w3.org/1999/xhtml">
<url>
<loc>https://quantumpackage.github.io/qp2/post/full-ci/</loc>
<lastmod>2019-02-05T16:39:50+01:00</lastmod>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/post/hartree-fock/</loc>
<lastmod>2019-02-04T16:39:50+01:00</lastmod>
</url>
<url>
<loc>https://quantumpackage.github.io/qp2/post/installation/</loc>
<lastmod>2019-02-03T16:39:50+01:00</lastmod>
</url>
<url> <url>
<loc>https://quantumpackage.github.io/qp2/page/try/</loc> <loc>https://quantumpackage.github.io/qp2/page/try/</loc>
<lastmod>2019-01-23T22:35:00+01:00</lastmod> <lastmod>2019-01-23T22:35:00+01:00</lastmod>
@ -14,7 +29,7 @@
<url> <url>
<loc>https://quantumpackage.github.io/qp2/</loc> <loc>https://quantumpackage.github.io/qp2/</loc>
<lastmod>2019-01-23T22:35:00+01:00</lastmod> <lastmod>2019-02-05T16:39:50+01:00</lastmod>
</url> </url>
<url> <url>
@ -28,6 +43,12 @@
<priority>0</priority> <priority>0</priority>
</url> </url>
<url>
<loc>https://quantumpackage.github.io/qp2/post/</loc>
<lastmod>2019-02-05T16:39:50+01:00</lastmod>
<priority>0</priority>
</url>
<url> <url>
<loc>https://quantumpackage.github.io/qp2/tags/</loc> <loc>https://quantumpackage.github.io/qp2/tags/</loc>
<priority>0</priority> <priority>0</priority>

46
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@ -7,47 +7,7 @@ draft: false
--------------------- ---------------------
# Installation * [Installation](/post/Installation)
* [Hartree-Fock](/post/Hartree-Fock)
{{< youtube Un69atP2-30 >}} * [Full-CI](/post/Full-CI)
1. Download the source files
git clone https://github.com/QuantumPackage/qp2.git
2. Install the dependencies
./configure # tells you what to install. See in INSTALL.rst
3. !! USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED !!
./configure --install something
4. The following libraries are needed for the ocaml package
* zlib1g-dev
* libncurses5-dev
* pkg-config
* libgmp3-dev
* m4
5. Once the SMILING COW APPEAR, load the ENVIRONMENT VARIABLES
source quantum_package.rc
6. Define your COMPILATION CONFIGURATION FILE
./configure -c ./config/a_file.cfg
7. COMPILE with NINJA
ninja
# Hartree-Fock calculation
{{< youtube KIl_xq-NRLo >}}

57
src/content/post/Full-CI.md Normal file
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@ -0,0 +1,57 @@
---
title: "Full-CI"
date: Tue Feb 5 16:39:50 CET 2019
draft: false
---
---------------------
# Full-CI calculation
{{< youtube KIl_xq-NRLo >}}
1. Enter in qpsh mode for auto completion
```bash
~/your_path_to_qp/bin/qpsh
```
2. Create an EZFIO DATA BASE from .xyz
```bash
qp create_ezfio -b 6-31g hcn.xyz
# output:: hcn.ezfio DATA BASE
```
3. Run a HF calculation on the EZFIO
```bash
qp run scf | tee output_file.scf.out
# output:: create MO basis in the EZFIO
```
4. Freeze the *1s* orbitals in the EZFIO
```bash
qp set_frozen_core
```
5. Run the CIPSI algorithm on the EZFIO
```bash
qp run fci | tee output_file.fci.out
```
6. Check the CONVERGENCE of the ENERGY
```bash
qp_e_conv_fci hcn.ezfio
# output:: hcn.ezfio.1.conv and pdf
```

35
src/content/post/Hartree-Fock.md Normal file
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@ -0,0 +1,35 @@
---
title: "Video Tutorials"
date: Tue Feb 4 16:39:50 CET 2019
draft: false
---
---------------------
# Hartree-Fock calculation
{{< youtube KIl_xq-NRLo >}}
1. Enter in qpsh mode for auto completion
```bash
~/your_path_to_qp/bin/qpsh
```
2. Create an EZFIO DATA BASE from .xyz
```bash
qp create_ezfio -b 6-31g hcn.xyz
```
3. Run a HF calculation on the EZFIO and put the output in a file
```bash
qp run scf | tee hcn.ezfio.scf.out
```

59
src/content/post/Installation.md Normal file
View File

@ -0,0 +1,59 @@
---
title: "Video Tutorials"
date: Tue Feb 3 16:39:50 CET 2019
draft: false
---
---------------------
# Installation
{{< youtube Un69atP2-30 >}}
1. Download the source files
```bash
git clone https://github.com/QuantumPackage/qp2.git
```
2. Install the dependencies
```bash
./configure # tells you what to install. See in INSTALL.rst
```
3. *USE AT YOUR OWN RISK, NO SUPPORT WILL BE PROVIDED*
```bash
./configure --install something
```
4. The following libraries are needed for the ocaml package
* zlib1g-dev
* libncurses5-dev
* pkg-config
* libgmp3-dev
* m4
5. Once the smiling cow appears, load the environment variables
```bash
source quantum_package.rc
```
6. Define your compilation configuration file
```bash
./configure -c ./config/a_file.cfg
```
7. Compile with Ninja
```bash
ninja
```