The Scientific Computing Toolkit

The development of the Scientific Computation toolkit (SC) has been driven by the needs of our Massively Parallel Quantum Chemistry program (MPQC). SC consists of classes to do memory management, object save/restore, object oriented input, matrix operations, symmetry operations, etc. It has been kept logically separate from the quantum chemistry code; however, at the moment, it only available bundled with MPQC.

Several documents concerning SC appear below:

• The MPQC manual discusses programming with the SC toolkit.
• A sketch of some of the main features the class hierarchy (which is also available as gzipped color postscript).
• An overview of the package appears in the ACS Symposium Series 592, "Parallel Computers in Computational Chemistry", T. Mattson, Ed., 1995. This focuses on the quantum chemistry applications of the toolkit.
• The Massively Parallel Quantum Chemistry Program uses SC to implement quantum chemistry methods on distributed memory massively parallel machines. MPQC is distributed online and contains all of SC.

Contributors

• Curtis Janssen
• Ida Nielsen
• Matt Leininger
• Edward Valeev
• Joseph Kenny
• Ed Seidl
• Mike Colvin

A great deal of SC's development has been funded by the Mathematical, Information, and Computational Sciences Division of the US Department of Energy.