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deepqmc/deepqmc: DeepQMC 0.2.0

Jan Hermann; Zeno Schätzle; Frank Noé


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  <identifier identifierType="DOI">10.5281/zenodo.3992004</identifier>
  <creators>
    <creator>
      <creatorName>Jan Hermann</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-2779-0749</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Zeno Schätzle</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-5345-6592</nameIdentifier>
    </creator>
    <creator>
      <creatorName>Frank Noé</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-4169-9324</nameIdentifier>
    </creator>
  </creators>
  <titles>
    <title>deepqmc/deepqmc: DeepQMC 0.2.0</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2020</publicationYear>
  <dates>
    <date dateType="Issued">2020-08-19</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3992004</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/deepqmc/deepqmc/tree/0.2.0</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3960826</relatedIdentifier>
  </relatedIdentifiers>
  <version>0.2.0</version>
  <rightsList>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Added&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;Command-line interface&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;Changed&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;&lt;code&gt;PauliNet&lt;/code&gt;:

	&lt;ul&gt;
		&lt;li&gt;Nuclear and electronic cusp corrections on by default&lt;/li&gt;
		&lt;li&gt;&lt;code&gt;omni_kwargs&lt;/code&gt; accepted by &lt;code&gt;PauliNet()&lt;/code&gt; instead of &lt;code&gt;from_hf()&lt;/code&gt;&lt;/li&gt;
		&lt;li&gt;All keyword arguments to &lt;code&gt;from_hf()&lt;/code&gt; are passed to &lt;code&gt;PauliNet()&lt;/code&gt;&lt;/li&gt;
	&lt;/ul&gt;
	&lt;/li&gt;
	&lt;li&gt;&lt;code&gt;Sampler&lt;/code&gt;:
	&lt;ul&gt;
		&lt;li&gt;&lt;code&gt;from_mf()&lt;/code&gt; changed to &lt;code&gt;from_wf()&lt;/code&gt;, doesn&amp;#39;t use PySCF object by default&lt;/li&gt;
	&lt;/ul&gt;
	&lt;/li&gt;
&lt;/ul&gt;</description>
  </descriptions>
</resource>
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