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UKRMol+: UKRMol-out

UK R-matrix community

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  <identifier identifierType="DOI">10.5281/zenodo.3758648</identifier>
      <creatorName>UK R-matrix community</creatorName>
    <title>UKRMol+: UKRMol-out</title>
    <subject>electron scattering, photoionization</subject>
    <date dateType="Issued">2020-04-20</date>
  <resourceType resourceTypeGeneral="Software"/>
    <alternateIdentifier alternateIdentifierType="url"></alternateIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.2630570</relatedIdentifier>
    <rights rightsURI="">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
    <description descriptionType="Abstract">&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;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;p&gt;For a complete list of the authors who contributed to this software see 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;li&gt;New version of DIPELM:
		&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;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;

This version uses GBTOlib 2.0.&lt;/p&gt;</description>
    <description descriptionType="Other">Software development supported by EPSRC, CCPQ, UK-AMOR and others.</description>
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