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UKRMol+: UKRMol-out

UK R-matrix community

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.

This version corrects a bug in the program borncros.

For a complete list of the authors who contributed to this software see and a file in the release tarball (after release 3.0).

Features of release 3.0:

  • New version of DIPELM:
    • selection of a non-contiguous subset of states for which to calculate observables.
    • 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
    • rationalization of the output for oriented molecules.
    • now conforms to Fortran 2003 standard.
  • Enabled CMake "install" target
  • New test suite, run with CMake. Now includes RMT data production, positron and pseudostate tests.
  • added one standalone executable per outer region module
  • Updated documentation
  • New program to calculate rates from the cross sections
  • Merging of RSOLVE related codes: now RSOLVE includes RSOLVE_PHOTO
  • New MPI_RSOLVE, the parallel equivalent of RSOLVE.
  • Renamed dipoles_for_hhg to dipole_tools
  • Use of integrals generated by SCATCI_INTEGRALS is now default.
  • enabled building of shared libraries (including DLLs on Windows)
  • support for arbitrary BLAS/LAPACK/Arpack/ScaLAPACK integer interface
  • support for MPI-3 shared memory (automatically detected)
  • removed language elements illegal in Fortran 2018
  • reduced photoionization test
  • compatibility with Cray CE 8.7.7

This version uses GBTOlib 2.0.

Software development supported by EPSRC, CCPQ, UK-AMOR and others.
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