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class="table-of-contents-link-wrapper"> 100 <span>Table of Contents</span> 101 <a href="#" class="toggle-table-of-contents" data-behavior="toggle-table-of-contents"></a> 102 </div> 103 104 <nav data-toggle="wy-nav-shift" class="catalyst-left-menu" id="catalyst-left-menu"> 105 <div class="catalyst-side-scroll"> 106 <div class="catalyst-menu catalyst-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation"> 107 <div class="catalyst-left-menu-search"> 108 109 110 111 112 113 114 115 116 117<div role="search"> 118 <form id="rtd-search-form" class="wy-form" action="../search.html" method="get"> 119 <input type="text" name="q" placeholder="Search" /> 120 <input type="hidden" name="check_keywords" value="yes" /> 121 <input type="hidden" name="area" value="default" /> 122 </form> 123</div> 124 125 126 </div> 127 128 129 130 131 132 133 134 <p class="caption"><span class="caption-text">Quantum Chemistry:</span></p> 135<ul class="current"> 136<li class="toctree-l1 current"><a class="current reference internal" href="#">PySCF: The Python-based Simulations of Chemistry Framework</a></li> 137<li class="toctree-l1"><a class="reference internal" href="ctfccsd.html">ctfccsd: Using CTF to parallelize CCSD and kCCSD code</a></li> 138<li class="toctree-l1"><a class="reference internal" href="wick.html">wick: Symbolic Manipulation of Operator Strings for Quantum Chemistry Appliciations</a></li> 139<li class="toctree-l1"><a class="reference internal" href="gen_epcc.html">gen_epcc: Electron-phonon coupled cluster equations</a></li> 140<li class="toctree-l1"><a class="reference internal" href="fted.html">fted: Finite Temperature Exact Diagonalization</a></li> 141</ul> 142<p class="caption"><span class="caption-text">Tensor Network:</span></p> 143<ul> 144<li class="toctree-l1"><a class="reference internal" href="../tensor/quimb.html">quimb: Quantum Circuit and Tensor Network Development Library</a></li> 145<li class="toctree-l1"><a class="reference internal" href="../tensor/symtensor.html">symtensor: An Implementation of Cyclic Group Symmetric Tensors</a></li> 146<li class="toctree-l1"><a class="reference internal" href="../tensor/cyclopeps.html">cyclopeps: An implementation of common algorithms for Projected Entangled Pair States (PEPS) using Cyclops Tensor Framework (CTF)</a></li> 147</ul> 148<p class="caption"><span class="caption-text">Quantum Embedding:</span></p> 149<ul> 150<li class="toctree-l1"><a class="reference internal" href="../embedding/libdmet.html">libdmet: A Density Matrix Embedding Theory Library</a></li> 151<li class="toctree-l1"><a class="reference internal" href="../embedding/potato.html">potato: A Dynamical Mean-Field Theory Library</a></li> 152</ul> 153<p class="caption"><span class="caption-text">Density Matrix Renormalization Group:</span></p> 154<ul> 155<li class="toctree-l1"><a class="reference internal" href="../dmrg/block.html">Block: Density Matrix Renormalization Group Algorithms for Quantum Chemistry</a></li> 156<li class="toctree-l1"><a class="reference internal" href="../dmrg/block2.html">Block2: MPO Implementation of Ab Initio DMRG</a></li> 157<li class="toctree-l1"><a class="reference internal" href="../dmrg/pyblock3.html">pyBlock3: An Efficient python MPS/DMRG Library</a></li> 158<li class="toctree-l1"><a class="reference internal" href="../dmrg/zmpo.html">ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian</a></li> 159<li class="toctree-l1"><a class="reference internal" href="../dmrg/pydmrg.html">PyDMRG: A relatively simple implementation, in Python, of the DMRG algorithm using the MPS framework</a></li> 160</ul> 161 162 163 164 </div> 165 </div> 166 </nav> 167 168 <div class="catalyst-container"> 169 <div class="catalyst-page-level-bar" id="catalyst-page-level-bar"> 170 <div class="catalyst-breadcrumbs-wrapper"> 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187<div role="navigation" aria-label="breadcrumbs navigation"> 188 189 <ul class="catalyst-breadcrumbs"> 190 191 <li> 192 <a href="../index.html"> 193 Home 194 </a> > 195 </li> 196 197 198 <li>PySCF: The Python-based Simulations of Chemistry Framework</li> 199 200 201 <li class="catalyst-breadcrumbs-aside"> 202 203 204 <a href="../_sources/quantum/pyscf.rst.txt" rel="nofollow"><img src="../_static/images/view-page-source-icon.svg"></a> 205 206 207 </li> 208 209 </ul> 210 211 212</div> 213 </div> 214 215 <div class="catalyst-shortcuts-wrapper" id="catalyst-shortcuts-wrapper"> 216 Shortcuts 217 </div> 218 </div> 219 220 <section data-toggle="wy-nav-shift" id="catalyst-content-wrap" class="catalyst-content-wrap"> 221 <div class="catalyst-content-left"> 222 223 <div class="rst-content"> 224 225 <div role="main" class="main-content" itemscope="itemscope" itemtype="http://schema.org/Article"> 226 <article itemprop="articleBody" id="catalyst-article" class="catalyst-article"> 227 228 <div align="left" style="width:350px;height:130px"> 229 <img src="https://raw.githubusercontent.com/pyscf/pyscf-doc/master/logo/pyscf-logo.png" style="width:350px;height:120px"/> 230</div><div class="section" id="pyscf-the-python-based-simulations-of-chemistry-framework"> 231<h1>PySCF: The Python-based Simulations of Chemistry Framework<a class="headerlink" href="#pyscf-the-python-based-simulations-of-chemistry-framework" title="Permalink to this headline">¶</a></h1> 232<p><strong>Package:</strong> <a class="reference external" href="https://github.com/pyscf/pyscf">https://github.com/pyscf/pyscf</a></p> 233<p><strong>MPI version:</strong> <a class="reference external" href="https://github.com/pyscf/mpi4pyscf">https://github.com/pyscf/mpi4pyscf</a></p> 234<p><strong>Documentation:</strong> <a class="reference external" href="http://pyscf.org/pyscf/">http://pyscf.org/pyscf/</a></p> 235<p>PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range of tools to support simulations of finite size systems, extended systems with periodic boundary conditions, low dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure easy of extensibility, PySCF uses the Python language to implement almost all its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficie
235nt as the best existing C or Fortran based quantum chemistry programs.</p> 236<p><strong>References:</strong></p> 237<p><a class="reference external" href="https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340">PySCF: the Pythonâbased simulations of chemistry framework</a> , 238Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, 239J. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan (2018), 240<em>WIREs Comput. Mol. Sci.</em>, <strong>8</strong>: e1340. doi:[10.1002/wcms.1340](https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340)</p> 241<p><a class="reference external" href="https://aip.scitation.org/doi/10.1063/5.0006074">Recent developments in the PySCF program package</a>, 242Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan, 243<em>J. Chem. Phys.</em>, <strong>153</strong>, 024109 (2020). doi:<a class="reference external" href="https://aip.scitation.org/doi/10.1063/5.0006074">10.1063/5.0006074</a></p> 244</div> 245 246 247 </article> 248 249 </div> 250 <footer> 251 252 <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation"> 253 254 <a href="ctfccsd.html" class="btn btn-neutral float-right" title="ctfccsd: Using CTF to parallelize CCSD and kCCSD code" accesskey="n" rel="next">Next <img src="../_static/images/chevron-right-orange.svg" class="next-page"></a> 255 256 257 <a href="../index.html" class="btn btn-neutral" title="A Collection of Packages Developed in Chan Group" accesskey="p" rel="prev"><img src="../_static/images/chevron-right-orange.svg" class="previous-page"> Previous</a> 258 259 </div> 260 261 262 <hr> 263 264 <div role="contentinfo"> 265 <p> 266 © Copyright 2021, Chan group. 267 268 </p> 269 </div> 270 271 <div> 272 Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a revised <a href="https://github.com/catalyst-team/catalyst_sphinx_theme">theme</a>. 273 </div> 274 275 276</footer> 277 278 </div> 279 </div> 280 </section> 281 </div> 282 283 284 285 286 287 288 289
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