Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation
✍ Scribed by Rossi, Elda; Bendazzoli, Gian Luigi; Evangelisti, Stefano
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 984 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
A parallel full configuration interaction FCI code, implemented on a distributed memory MPP computer, has been modified in order to use a direct algorithm to compute the lists of mono-and biexcitations each time they are needed. We were able to perform FCI calculations on the ground state of the acetylene molecule with two different basis sets, corresponding to more than 2.5 and 5 billion Slater determinants, respectively. The calculations were performed on a Cray-T3D and a Cray-T3E, both machines having 128 processors. Performance and comparison between the two computers are reported and discussed.