mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-04 21:23:56 +01:00
44 lines
2.8 KiB
XML
44 lines
2.8 KiB
XML
<?xml version="1.0" encoding="utf-8" standalone="yes" ?>
|
|
<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
|
|
<channel>
|
|
<title>Posts on Quantum Package</title>
|
|
<link>https://quantumpackage.github.io/qp2/post/</link>
|
|
<description>Recent content in Posts 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>
|
|
|
|
<atom:link href="https://quantumpackage.github.io/qp2/post/index.xml" rel="self" type="application/rss+xml" />
|
|
|
|
|
|
<item>
|
|
<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>
|
|
</item>
|
|
|
|
<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>
|
|
</item>
|
|
|
|
<item>
|
|
<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>
|
|
</item>
|
|
|
|
</channel>
|
|
</rss> |