MPQC 2.3.1

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Overview

The Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation.

Included are classes for managing memory, saving and restoring the state of objects, reading objects from an input file, parallel communication, matrix algebra, among others.

Class libraries supporting quantum chemistry applications are provided with the full distribution of SC. Also included is the Massively Parallel Quantum Chemistry program (MPQC) which is built upon these libraries.

MPQC and SC are works-in-progress. They are experimental codes that are used to apply new computational approaches to problems in scientific programming in general and, in particular, to quantum chemistry. Thus, this manual is incomplete. Furthermore, some of the classes in the distribution may be on the verge of obsolescence and others may be unfinished work that are intended to provide new functionality in later releases.

The development of SC has been driven by the development of the Massively Parallel Quantum Chemistry (MPQC) program. While, currently, MPQC and SC are distributed together, the SC code is problem-domain independent. For example, the utility classes provided in src/lib/util do not require the code in src/lib/math or src/lib/chemistry and the src/lib/math classes do not require src/lib/chemistry.

MPQC and SC run on Unix compatible workstations (Intel/Linux, SGI/IRIX IBM RS/6000), symmetric multi-processors (Intel/Linux, SGI/IRIX), and massively parallel computers (IBM SP, Intel Paragon).