Outer 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). Also calculates photoionization cross sections.
For a complete list of the authors who contributed to this software see https://www.ukamor.com/ and a file in the release tarball (after release 3.0).
Features of this version:
New version of DIPELM:
selection of a non-contiguous subset of states for which to calculate observables.
output can now be chosen so that: (1) each observable has its own file and contains the results for all ionic states; (2) the observables for each state are saved into individual file each corresponding to one ionic state
rationalization of the output for oriented molecules.
now conforms to Fortran 2003 standard.
Enabled CMake "install" target
New test suite, run with CMake. Now includes RMT data production, positron and pseudostate tests.
added one standalone executable per outer region module
New program to calculate rates from the cross sections
Merging of RSOLVE related codes: now RSOLVE includes RSOLVE_PHOTO
New MPI_RSOLVE, the parallel equivalent of RSOLVE.
Renamed dipoles_for_hhg to dipole_tools
Use of integrals generated by SCATCI_INTEGRALS is now default.
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.