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.

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 3.2).

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.