Software Open Access

UKRMol+: UKRMol-in

Masin, Z.; Benda, J.; Harvey, A. G.; Al-Refaie, A.; Gorfinkiel, J. D.; Tennyson, J.

Inner 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). Generates transition moments for the study of photon-induced processes.

For a complete list of the authors who contributed to this software see https://www.ukamor.com/  and and a file in the release tarball (after release 3.0).

Features of this version:

  • Concurrent diagonalizations in MPI-SCATCI and in-core evaluation of dipole moments
  • Improved calculation of molecular polarizability
  • Enabled CMake "install" target
  • New test suite, run with CMake. Now includes RMT data production, positron and pseudostate tests.
  • Updated documentation
  • Phase matching, needed in photonionization calculations and when electronic excitation is considered in scattering processes, now done automatically.
  • Renaming of CDENPROP_TARGET to CDENPROP_ALL
  • Use of integrals generated by SCATCI_INTEGRALS is now default.
  • Vecstore parameter in MPI-SCATCI now more flexible (see documentation)
  • Replaced the single C++ source by Fortran equivalent to simplify compilation
  • Reduced disk I/O when evaluating N+1 transition dipole moments
  • 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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