Software Open Access
UK R-matrix community
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="DOI">10.5281/zenodo.3758648</identifier> <creators> <creator> <creatorName>UK R-matrix community</creatorName> </creator> </creators> <titles> <title>UKRMol+: UKRMol-out</title> </titles> <publisher>Zenodo</publisher> <publicationYear>2020</publicationYear> <subjects> <subject>electron scattering, photoionization</subject> </subjects> <dates> <date dateType="Issued">2020-04-20</date> </dates> <language>en</language> <resourceType resourceTypeGeneral="Software"/> <alternateIdentifiers> <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3758648</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.2630570</relatedIdentifier> </relatedIdentifiers> <version>3.0.2</version> <rightsList> <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights> <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights> </rightsList> <descriptions> <description descriptionType="Abstract"><p>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.</p> <p><strong>This version corrects 3 bugs in the program dipelm:</strong></p> <ul> <li>Use iof correct electron energies with Eleft /= 0&nbsp; to avoid ismooth = 1 giving unphysical results.</li> <li>Correct error text in oriented_observables so that when an error reading the namelist ORIENT occurrs, the message is correct.</li> <li>Fix spherical harmonic normalization: a typo in the definition of spherical harmonic normalization and&nbsp; usage of complex spherical harmonics when they should be real spherical harmonics affected oriented dipoles and cross sections, and has now been corrected.</li> </ul> <p>&nbsp;</p> <p>&nbsp;</p> <p>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).</p> <p>Features of release 3.0:</p> <ul> <li>New version of DIPELM: <ul> <li>selection of a non-contiguous subset of states for which to calculate observables.</li> <li>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</li> <li>rationalization of the output for oriented molecules.</li> <li>now conforms to Fortran 2003 standard.</li> </ul> </li> <li>Enabled CMake &quot;install&quot; target</li> <li>New test suite, run with CMake. Now includes RMT data production, positron and pseudostate tests.</li> <li>added one standalone executable per outer region module</li> <li>Updated documentation</li> <li>New program to calculate rates from the cross sections</li> <li>Merging of RSOLVE related codes: now RSOLVE includes RSOLVE_PHOTO</li> <li>New MPI_RSOLVE, the parallel equivalent of RSOLVE.</li> <li>Renamed dipoles_for_hhg to dipole_tools</li> <li>Use of integrals generated by SCATCI_INTEGRALS is now default.</li> <li>enabled building of shared libraries (including DLLs on Windows)</li> <li>support for arbitrary BLAS/LAPACK/Arpack/ScaLAPACK integer interface</li> <li>support for MPI-3 shared memory (automatically detected)</li> <li>removed language elements illegal in Fortran 2018</li> <li>reduced photoionization test</li> <li>compatibility with Cray CE 8.7.7</li> </ul> <p><br> This version uses GBTOlib 2.0.</p></description> <description descriptionType="Other">Software development supported by EPSRC, CCPQ, UK-AMOR and others.</description> </descriptions> </resource>
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Data volume | 470.0 MB | 80.7 MB |
Unique views | 519 | 86 |
Unique downloads | 183 | 33 |