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Published June 24, 2021 | Version 3.1.2
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 3.1.3).

This version corrects bugs in MPI-SCATCI: uninitialized variables used to construct some matrix elements were leading to spurious poles in some types of Close-Coupling calculations when ran in parallel (MPI) mode. Also, a fixed-sized array temp_orbs was causing leaks in the new Coupled HF photoionization models.

In addition, this version uses GBTOlib 3.0.2 that resolved a few issues in GBTOlib 3.0.1; for details, see:

https://doi.org/10.5281/zenodo.5017172.

 

Notes

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

Files

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