August 19, 2019 Software Open Access

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.

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).

Features of this version:

• 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.