Software Open Access
UK R-matrix community
<?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"><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></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>
All versions | This version | |
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Views | 685 | 100 |
Downloads | 223 | 33 |
Data volume | 447.2 MB | 80.7 MB |
Unique views | 480 | 81 |
Unique downloads | 174 | 33 |