Software Open Access
UKRMol+: UKRMol-in
Masin, Z.;
Benda, J.;
Harvey, A. G.;
Al-Refaie, A.;
Gorfinkiel, J. D.;
Tennyson, J.
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.
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 2.0.4).
Features of this version:
- generates necessary data to run UKRmol-out and produce data for molecular RMT calculations
- includes first release version of GBTOlib
- DENPROP now calculates all the components of the quadrupole moments between all states (that are not zero by symmetry)
- includes MPI-SCATCI, a parallel version of the Hamiltonian build and diagonalization
- includes CDENPROP, a program from the evaluation of transition moments between bound and continuum states.
Software development supported by EPSRC, CCPQ, UK-AMOR and others.
Files
(7.5 MB)
| Name | Size | |
|---|---|---|
|
UKRmol-in-2.0.2.tar.gz
md5:97081bca022a16b134e9347a6c727d26 |
7.5 MB | Download |
3,253
1,107
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 3,253 | 1,103 |
| Downloads | 1,107 | 155 |
| Data volume | 9.3 GB | 1.2 GB |
| Unique views | 2,266 | 992 |
| Unique downloads | 834 | 125 |
Indexed in
- Publication date:
- April 5, 2019
- DOI:
-
- Keyword(s):
- electron scattering, positron scattering, resonances, photoionization,
- License (for files):
- GNU General Public License v3.0 or later