UKRMol+: UKRMol-in

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.