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UKRMol+: UKRMol-out

UK R-matrix community


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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.3758648", 
  "language": "eng", 
  "title": "UKRMol+: UKRMol-out", 
  "issued": {
    "date-parts": [
      [
        2020, 
        4, 
        20
      ]
    ]
  }, 
  "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>\n\n<p><strong>This version corrects 3 bugs in the program dipelm:</strong></p>\n\n<ul>\n\t<li>Use iof correct electron energies with Eleft /= 0&nbsp; to avoid ismooth = 1 giving unphysical results.</li>\n\t<li>Correct error text in oriented_observables so that when an error reading the namelist ORIENT occurrs, the message is correct.</li>\n\t<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>\n</ul>\n\n<p>&nbsp;</p>\n\n<p>&nbsp;</p>\n\n<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>\n\n<p>Features of release 3.0:</p>\n\n<ul>\n\t<li>New version of DIPELM:\n\t<ul>\n\t\t<li>selection of a non-contiguous subset of states for which to calculate observables.</li>\n\t\t<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>\n\t\t<li>rationalization of the output for oriented molecules.</li>\n\t\t<li>now conforms to Fortran 2003 standard.</li>\n\t</ul>\n\t</li>\n\t<li>Enabled CMake &quot;install&quot; target</li>\n\t<li>New test suite, run with CMake. Now includes RMT data production, positron and pseudostate tests.</li>\n\t<li>added one standalone executable per outer region module</li>\n\t<li>Updated documentation</li>\n\t<li>New program to calculate rates from the cross sections</li>\n\t<li>Merging of RSOLVE related codes: now RSOLVE includes RSOLVE_PHOTO</li>\n\t<li>New MPI_RSOLVE, the parallel equivalent of RSOLVE.</li>\n\t<li>Renamed dipoles_for_hhg to dipole_tools</li>\n\t<li>Use of integrals generated by SCATCI_INTEGRALS is now default.</li>\n\t<li>enabled building of shared libraries (including DLLs on Windows)</li>\n\t<li>support for arbitrary BLAS/LAPACK/Arpack/ScaLAPACK integer interface</li>\n\t<li>support for MPI-3 shared memory (automatically detected)</li>\n\t<li>removed language elements illegal in Fortran 2018</li>\n\t<li>reduced photoionization test</li>\n\t<li>compatibility with Cray CE 8.7.7</li>\n</ul>\n\n<p><br>\nThis version uses GBTOlib 2.0.</p>", 
  "author": [
    {
      "family": "UK R-matrix community"
    }
  ], 
  "note": "Software development supported by EPSRC, CCPQ, UK-AMOR and others.", 
  "version": "3.0.2", 
  "type": "article", 
  "id": "3758648"
}
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