April 20, 2020 Software Open Access

UK R-matrix community

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <datafield tag="041" ind1=" " ind2=" ">
    <subfield code="a">eng</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">electron scattering, photoionization</subfield>
  </datafield>
  <controlfield tag="005">20210115115426.0</controlfield>
  <datafield tag="500" ind1=" " ind2=" ">
    <subfield code="a">Software development supported by EPSRC, CCPQ, UK-AMOR and others.</subfield>
  </datafield>
  <controlfield tag="001">3758648</controlfield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">2446607</subfield>
    <subfield code="z">md5:ee559cfdba01946ef13a9265ab5181d7</subfield>
    <subfield code="u">https://zenodo.org/record/3758648/files/ukrmol-out-3.0.2.tar.gz</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2020-04-20</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="p">software</subfield>
    <subfield code="o">oai:zenodo.org:3758648</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="a">UK R-matrix community</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">UKRMol+: UKRMol-out</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield>
    <subfield code="a">Creative Commons Attribution 4.0 International</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&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;</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">doi</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="a">10.5281/zenodo.2630570</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.5281/zenodo.3758648</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">software</subfield>
  </datafield>
</record>