There is a newer version of this record available.

Software Open Access

UKRMol+: UKRMol-out

UK R-matrix community


DCAT Export

<?xml version='1.0' encoding='utf-8'?>
<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#">
  <rdf:Description rdf:about="https://doi.org/10.5281/zenodo.3758648">
    <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/>
    <dct:type rdf:resource="http://purl.org/dc/dcmitype/Software"/>
    <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.5281/zenodo.3758648</dct:identifier>
    <foaf:page rdf:resource="https://doi.org/10.5281/zenodo.3758648"/>
    <dct:creator>
      <rdf:Description>
        <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/>
        <foaf:name>UK R-matrix community</foaf:name>
      </rdf:Description>
    </dct:creator>
    <dct:title>UKRMol+: UKRMol-out</dct:title>
    <dct:publisher>
      <foaf:Agent>
        <foaf:name>Zenodo</foaf:name>
      </foaf:Agent>
    </dct:publisher>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2020</dct:issued>
    <dcat:keyword>electron scattering, photoionization</dcat:keyword>
    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2020-04-20</dct:issued>
    <dct:language rdf:resource="http://publications.europa.eu/resource/authority/language/ENG"/>
    <owl:sameAs rdf:resource="https://zenodo.org/record/3758648"/>
    <adms:identifier>
      <adms:Identifier>
        <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/3758648</skos:notation>
        <adms:schemeAgency>url</adms:schemeAgency>
      </adms:Identifier>
    </adms:identifier>
    <dct:isVersionOf rdf:resource="https://doi.org/10.5281/zenodo.2630570"/>
    <owl:versionInfo>3.0.2</owl:versionInfo>
    <dct:description>&lt;p&gt;Outer region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Also calculates photoionization cross sections.&lt;/p&gt; &lt;p&gt;&lt;strong&gt;This version corrects 3 bugs in the program dipelm:&lt;/strong&gt;&lt;/p&gt; &lt;ul&gt; &lt;li&gt;Use iof correct electron energies with Eleft /= 0&amp;nbsp; to avoid ismooth = 1 giving unphysical results.&lt;/li&gt; &lt;li&gt;Correct error text in oriented_observables so that when an error reading the namelist ORIENT occurrs, the message is correct.&lt;/li&gt; &lt;li&gt;Fix spherical harmonic normalization: a typo in the definition of spherical harmonic normalization and&amp;nbsp; usage of complex spherical harmonics when they should be real spherical harmonics affected oriented dipoles and cross sections, and has now been corrected.&lt;/li&gt; &lt;/ul&gt; &lt;p&gt;&amp;nbsp;&lt;/p&gt; &lt;p&gt;&amp;nbsp;&lt;/p&gt; &lt;p&gt;For a complete list of the authors who contributed to this software see https://www.ukamor.com/ and a file in the release tarball (after release 3.0).&lt;/p&gt; &lt;p&gt;Features of release 3.0:&lt;/p&gt; &lt;ul&gt; &lt;li&gt;New version of DIPELM: &lt;ul&gt; &lt;li&gt;selection of a non-contiguous subset of states for which to calculate observables.&lt;/li&gt; &lt;li&gt;output can now be chosen so that: (1) each observable has its own file and contains the results for all ionic states; (2) the observables for each state are saved into individual file each corresponding to one ionic state&lt;/li&gt; &lt;li&gt;rationalization of the output for oriented molecules.&lt;/li&gt; &lt;li&gt;now conforms to Fortran 2003 standard.&lt;/li&gt; &lt;/ul&gt; &lt;/li&gt; &lt;li&gt;Enabled CMake &amp;quot;install&amp;quot; target&lt;/li&gt; &lt;li&gt;New test suite, run with CMake. Now includes RMT data production, positron and pseudostate tests.&lt;/li&gt; &lt;li&gt;added one standalone executable per outer region module&lt;/li&gt; &lt;li&gt;Updated documentation&lt;/li&gt; &lt;li&gt;New program to calculate rates from the cross sections&lt;/li&gt; &lt;li&gt;Merging of RSOLVE related codes: now RSOLVE includes RSOLVE_PHOTO&lt;/li&gt; &lt;li&gt;New MPI_RSOLVE, the parallel equivalent of RSOLVE.&lt;/li&gt; &lt;li&gt;Renamed dipoles_for_hhg to dipole_tools&lt;/li&gt; &lt;li&gt;Use of integrals generated by SCATCI_INTEGRALS is now default.&lt;/li&gt; &lt;li&gt;enabled building of shared libraries (including DLLs on Windows)&lt;/li&gt; &lt;li&gt;support for arbitrary BLAS/LAPACK/Arpack/ScaLAPACK integer interface&lt;/li&gt; &lt;li&gt;support for MPI-3 shared memory (automatically detected)&lt;/li&gt; &lt;li&gt;removed language elements illegal in Fortran 2018&lt;/li&gt; &lt;li&gt;reduced photoionization test&lt;/li&gt; &lt;li&gt;compatibility with Cray CE 8.7.7&lt;/li&gt; &lt;/ul&gt; &lt;p&gt;&lt;br&gt; This version uses GBTOlib 2.0.&lt;/p&gt;</dct:description>
    <dct:description>Software development supported by EPSRC, CCPQ, UK-AMOR and others.</dct:description>
    <dct:accessRights rdf:resource="http://publications.europa.eu/resource/authority/access-right/PUBLIC"/>
    <dct:accessRights>
      <dct:RightsStatement rdf:about="info:eu-repo/semantics/openAccess">
        <rdfs:label>Open Access</rdfs:label>
      </dct:RightsStatement>
    </dct:accessRights>
    <dcat:distribution>
      <dcat:Distribution>
        <dct:license rdf:resource="https://creativecommons.org/licenses/by/4.0/legalcode"/>
        <dcat:accessURL rdf:resource="https://doi.org/10.5281/zenodo.3758648"/>
      </dcat:Distribution>
    </dcat:distribution>
    <dcat:distribution>
      <dcat:Distribution>
        <dcat:accessURL>https://doi.org/10.5281/zenodo.3758648</dcat:accessURL>
        <dcat:byteSize>2446607</dcat:byteSize>
        <dcat:downloadURL>https://zenodo.org/record/3758648/files/ukrmol-out-3.0.2.tar.gz</dcat:downloadURL>
        <dcat:mediaType>application/x-tar</dcat:mediaType>
      </dcat:Distribution>
    </dcat:distribution>
  </rdf:Description>
</rdf:RDF>
603
194
views
downloads
All versions This version
Views 60395
Downloads 19431
Data volume 377.9 MB75.8 MB
Unique views 41976
Unique downloads 14931

Share

Cite as