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.