software . 2020

deepqmc/deepqmc: DeepQMC 0.3.0

Jan Hermann; Zeno Schätzle; Frank Noé;
Open Source
  • Published: 01 Jan 2020
  • Publisher: Zenodo
Abstract
<p>Added</p> <ul> <li>Command-line interface</li> </ul> <p>Changed</p> <ul> <li><code>PauliNet</code>: <ul> <li>Nuclear and electronic cusp corrections on by default</li> <li><code>omni_kwargs</code> accepted by <code>PauliNet()</code> instead of <code>from_hf()</code></li> <li>All keyword arguments to <code>from_hf()</code> are passed to <code>PauliNet()</code></li> </ul> </li> <li><code>Sampler</code>: <ul> <li><code>from_mf()</code> changed to <code>from_wf()</code>, doesn&#39;t use PySCF object by default</li> </ul> </li> </ul>
Subjects
free text keywords: quantum monte carlo, deep learning
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Software . 2020
Provider: Zenodo
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Software . 2020
Provider: Zenodo
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