qp2/index.xml

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    <title>Quantum Package</title>
    <link>https://quantumpackage.github.io/qp2/</link>
    <description>Recent content on Quantum Package</description>
    <generator>Hugo -- gohugo.io</generator>
    <managingEditor>quantum.package@gmail.com</managingEditor>
    <webMaster>quantum.package@gmail.com</webMaster>
    <lastBuildDate>Tue, 05 Feb 2019 16:39:50 +0100</lastBuildDate>
    
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      <title>Full-CI calculation</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>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>
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    <item>
      <title>Hartree-Fock calculation</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>   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>
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      <title>Installation</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>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>
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      <title>QP terminal</title>
      <link>https://quantumpackage.github.io/qp2/page/try/</link>
      <pubDate>Wed, 23 Jan 2019 22:35:00 +0100</pubDate>
      <author>quantum.package@gmail.com</author>
      <guid>https://quantumpackage.github.io/qp2/page/try/</guid>
      <description>You can try Quantum Package in the terminal below. To configure the terminal for your favorite text editor, set the EDITOR environment variable:
export EDITOR=vim  Browser not compatible. 
Here is an example of a few commands you can run to get the Full-CI energy of the HCN molecule.
First create a file named be.zmt containing the z-matrix of a Beryllium atom.
echo be &amp;gt; be.zmt  Create the EZFIO database as follows:</description>
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      <title>Video Tutorials</title>
      <link>https://quantumpackage.github.io/qp2/page/tutorials/</link>
      <pubDate>Wed, 23 Jan 2019 22:33:52 +0100</pubDate>
      <author>quantum.package@gmail.com</author>
      <guid>https://quantumpackage.github.io/qp2/page/tutorials/</guid>
      <description> Installation Hartree-Fock Full-CI  </description>
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