UKRMol+: UKRMol-in

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 and input for RMT.

Many people have contributed to the development of the UK Molecular R-matrix codes over many years, in particular: Zdeněk Mašín, Jakub Benda, Jimena Gorfinkiel, Alex Harvey, Jonathan Tennyson, Ahmed Al-Refaie, Thomas Meltzer, Daniel Darby-Lewis, Dermot Madden, Martin Plummer, Andrew Sunderland, Jo Carr, Michael Lysaght, Paul Roberts, Vincent Graves, Pavlos Galiatsatos and Rui Zhang. Earlier versions of the suite involved the contribution of many other researchers, especially Cliff Noble, Lesley Morgan and Charles Gillan.

Features:

• Issues with positron calculations resolved, so the suite (both serial and parallel implementations) works for positrons.
• The PCCHF model (see 'A polarization-consistent R-matrix model: application to the photoionization of molecules' T. Meltzer and. Masin, JPB submitted) has been implemented for photoionization of neutral molecules. Tests for the model also included.
• MPI-SCATCI: - use of ELPA as default when not diagonlizer is specified (tests show it is faster). - optional skip writing eigenvectors to disk.
• CDENPROP: can now read properties for fewer states than all those contained in the target properties file.
• CMakeLists can now check for both -mkl and -qmkl which allows support for old and new versions of the Intel compiler.

In addition:

• Addition of python script that allows visualization of CSF from CONGEN
• Addition of python script that reads the Hamiltonian matrix file generated by SCATCI and output it as ASCII text to stdout
• Clearer version information for when ukrmol-in and ukrmol-out jointly compiled with cmake
• Minor style changes to MPI-SCATCI
• Clarification of use of eshift in documentation of MPI-SCATCI
• Addition of error message to CONGEN for when mxtarg is not big enough
• Default value of ISW changed in CDENPROP to be consistent with DENPROP. Also, issue with this flag corrected in denprop_namelist
• Positron tests reinstated
• Bug corrected in:
  • Minor bugs when MPI-SCATCI compiled with ELPA diagonlizer support
  • Use of 'associate' in MPI-SCATCI that was problematic with Intel oneAPI 2021i removed
  • Bug when using ELPA in MPI-SCATCI with more processes than matrix elements resolved
  • CDENPROP is now able to read all three formats of target property file
  • Fix integer kinds in call to dgsum2d to resolve issue when compiling CDENPROP with GCC 10+ with interprocedural optimization turned on (-flto)
  • Fix to CONGEN so positron calculations can be run with NFTG not 0

This version requires GBTOlib 3.0.3 for the positron calculations to work for all compiler tested.