UKRMol+: UKRMol-out

Outer region programs for the re-engineered 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.

Features of this version:

• New outer region program MULTIDIP, which evaluates multi-photon transition dipole element (and generalized cross section) for arbitrary order and arbitrary number of photon absorptions in the continuum (for the theory that underpins the calculations, see https://doi.org/10.1038/s41598-021-89733-z)
• Inclusion of test files for PCCHF model (see 'A polarization-consistent R-matrix model: application to the photoionization of molecules' T. Meltzer and. Masin, JPB) implemented in UKRmol.
• More photoionization tests added

In addition:

• MPI-RSOLVE:
  • writes full K-matrices in serial and parallel execution
  • sped up by skipping unnecessary calculations
• Minor tweaks of the codes to make them compile with GCC and Cray compilers on ARCHER2 and to remove Intel Fortran and (separate) gfortran compiler warnings.
• Positron tests reinstated
• Bug corrected in:
  • DCS, BORNCROSS and RATES are now being installed after compilation
  • in DIPELM that would have caused problems when more than one neutral states were used in photoionization calculations.

This version uses GBTOlib 3.0.3 for the positron calculations to run for all compilers tested.