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 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).

Features of this version:

Features:

  • Improved use of memory in CDENPROP in a distributed MPI-SCATCI runs.

  • Option to evaluate eigenstate properties using a custom orbital property file implemented (CDENPROP and MPI-SCATCI); namelist parameter added.

  • MPI-SCATCI:

    • now interfaces the ELPA diagonalizer (optionally on compilation)
    • extended to diagonalize multiple Hamiltonians in one run and evaluate only transition dipole moments required for photoionization. Useful for large calculations.
    • now displays same behaviour as SCATCI in terms of number of eigenvalues printed.
    • target energies can be shifted to experiment or other ab initio calculations -- (uses eshift variable namelist)
    • optimization when prototype properties matrix are constructed in distributed mode to avoid calculating unnecessary elements
    • improved error message when number of orbitals used is incompatible with CONGEN file
    • boundary amplitude set to unformatted by default
  • CDENPROP:

    • more efficient evaluation of prototype properties matrix and Dyson orbitals
    • now accepts formatted output from BOUND: variables 'nbset' and 'bform' added to DENINP namelist.
  • In addition:

    • Compilation issues with GCC 8.3.0 in strict Fortran 2008 mode have been resolved
    • MPI-SCATCI no longer fails when compiling the code with LP64 PetSc and SLEPc (other issues with compilation when using LP64 also resolved)
    • Bugs corrected in:
      • DENPROP that incorrectly stopped calculations when no orbitals from last irreducible representation(s) were used.
      • CDENPROP: (i) to ensure CDENPROP_ALL always correctly evaluates properties; (ii) to avoid crash of MPI-SCATCI when Intel MPI is used; (ii) properties are written out more appropriately (affects DENPROP too)
      • MPI-SCATCI: (i) that resulted in the malfunction of Davidson method; (ii) minor memory access issues

This version uses GBTOlib 3.0.

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