Harvey, A. G.;
Gorfinkiel, J. D.;
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 3.1).
Features of this version:
Improved use of memory in CDENPROP in a distributed MPI-SCATCI runs.
Option to evaluate eigenstate properties using a custom orbital property file implemented (CDENPROP and MPI-SCATCI); namelist parameter added.
now interfaces the ELPA diagonalizer (optionally on compilation)
extended to diagonalize multiple Hamiltonians in one run and evaluate only transition dipole moments required for photoionization. Useful for large calculations.
now displays same behaviour as SCATCI in terms of number of eigenvalues printed.
target energies can be shifted to experiment or other ab initio calculations -- (uses eshift variable namelist)
optimization when prototype properties matrix are constructed in distributed mode to avoid calculating unnecessary elements
improved error message when number of orbitals used is incompatible with CONGEN file
boundary amplitude set to unformatted by default
more efficient evaluation of prototype properties matrix and Dyson orbitals
now accepts formatted output from BOUND: variables 'nbset' and 'bform' added to DENINP namelist.
Compilation issues with GCC 8.3.0 in strict Fortran 2008 mode have been resolved
MPI-SCATCI no longer fails when compiling the code with LP64 PetSc and SLEPc (other issues with compilation when using LP64 also resolved)
Bugs corrected in:
DENPROP that incorrectly stopped calculations when no orbitals from last irreducible representation(s) were used.
CDENPROP: (i) to ensure CDENPROP_ALL always correctly evaluates properties; (ii) to avoid crash of MPI-SCATCI when Intel MPI is used; (ii) properties are written out more appropriately (affects DENPROP too)
MPI-SCATCI: (i) that resulted in the malfunction of Davidson method; (ii) minor memory access issues
This version uses GBTOlib 3.0.
Software development supported by EPSRC, CCPQ, UK-AMOR and others.