April 20, 2020 Software Open Access

UKRMol+: UKRMol-out

UK R-matrix community

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.

This version corrects 3 bugs in the program dipelm:

• Use iof correct electron energies with Eleft /= 0  to avoid ismooth = 1 giving unphysical results.
• Correct error text in oriented_observables so that when an error reading the namelist ORIENT occurrs, the message is correct.
• Fix spherical harmonic normalization: a typo in the definition of spherical harmonic normalization and  usage of complex spherical harmonics when they should be real spherical harmonics affected oriented dipoles and cross sections, and has now been corrected.

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 release 3.0:

• 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
• Updated documentation
• 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.