The parallel implementation of a full configuration interaction program
- 1 July 2003
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 119 (1) , 47-59
- https://doi.org/10.1063/1.1575193
Abstract
Both the replicated and distributed data parallel full configuration interaction (FCI) implementations are described. The implementation of the FCI algorithm is organized in a hybrid strings-integral driven approach. Redundant communication is avoided, and the network performance is further optimized by an improved distributed data interface library. Examples show linear scalability of the distributed data code on both PC and workstation clusters. The new parallel implementation greatly extends the hardware on which parallel FCI calculations can be performed. The timing data on the workstation cluster show great potential for using the new parallel FCI algorithm in expanding applications of complete active space self-consistent field applications.Keywords
This publication has 17 references indexed in Scilit:
- The Distributed Data Interface in GAMESSComputer Physics Communications, 2000
- A parallel Full-CI algorithmComputer Physics Communications, 2000
- An adjustable contracted CI methodScience in China Series B Chemistry, 1999
- The Configuration Interaction Method: Advances in Highly Correlated ApproachesPublished by Elsevier ,1999
- General atomic and molecular electronic structure systemJournal of Computational Chemistry, 1993
- Vectorizable approach to molecular CI problems using determinantal basisChemical Physics Letters, 1989
- A new determinant-based full configuration interaction methodChemical Physics Letters, 1984
- A new direct CI method for large CI expansions in a small orbital spaceChemical Physics Letters, 1984
- Multi-root configuration interaction calculationsChemical Physics Letters, 1980
- The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matricesJournal of Computational Physics, 1975