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Published January 15, 2021 | Version 3.1.1
Software Open

UKRMol+: UKRMol-in

Creators

  • 1. Charles University Prague
  • 2. The Open University
  • 3. MBI
  • 4. DESY
  • 5. UCL

Description

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 and input for RMT.

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 3.1.1).

This version corrects two problems

  • When compiled with Intel 2020 DENPROP was getting stuck in DENGET

  • Failures in CDENPROP when using Cray MPICH with MPI-3 shared-memory functionality. The request for shared-memory has been removed from CDENPROP to resolve this issue. This has no impacts on the functionality.

In addition, this version uses GBTOlib 3.0.1 that resolved a few issues in GBTOlib 3.0; for details, see:

  https://doi.org/10.5281/zenodo.4323046.

Notes

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

Files

Files (7.6 MB)

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