April 5, 2019 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.