A parallel Full-CI algorithm
A Full Configuration Interaction (Full-CI) algorithm is described. It is an integral-driven approach. with on-the-fly computation of the string-excitation lists that realize the application of the Hamiltonian to the Full-CI vector. The algorithm has been implemented on vector and parallel architectures, both of shared and distributed-memory type. This gave us the possibility of performing large benchmark calculations, with a Full-CI space dimension up to almost ten billion of symmetry-adapted Slater determinants. (C) 2000 Elsevier Science B.V. All rights reserved.
parallelism full-ci ab initio matrix diagonalization input-output