UKRMol+: UKRMol-in
- 1. Charles University Prague
- 2. The Open University
- 3. MBI
- 4. DESY
- 5. UCL
Description
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:
Features:
-
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.
-
MPI-SCATCI:
- 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
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CDENPROP:
- more efficient evaluation of prototype properties matrix and Dyson orbitals
- now accepts formatted output from BOUND: variables 'nbset' and 'bform' added to DENINP namelist.
-
In addition:
- 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.
Notes
Files
Files
(7.5 MB)
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md5:12d76a7edf54e0a26ca00d10becf66b2
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