Harvey, A. G.;
Gorfinkiel, J. D.;
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.
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.
Software development supported by EPSRC, CCPQ, UK-AMOR and others.