Parallel
Eigensolver for Dense Real Symmetric Generalized and Standard
eigensystem problems
PeIGS 3.0 Parallel
Performance
Feature
that are found together elsewhere:
Inverse iteration using Dhillon-Parlett-Fann's
parallel algorithm (fast uniprocessor
performance and good parallel scaling)
Guaranteed
orthonormal eigenvectors in the presence of large clusters of degenerate
eigenvalues
True Packed
Storage
Smaller
scratch space requirements
Full
eigensolution performed on a matrix generated in a charge density fitting
procedure (966 fitting functions for a fluorinated biphenyl).
The research and prototype work was
performed in part under the auspices of the Grand Challange
Computational Chemistry Project of the High Performance Computing and
Communications Program of the Office of Scientific Computing, U.S.
Department of Energy under contract DE-AC066-76RLO 1830 with Battelle
Memorial Institute which operates the Pacific Northwest National
Laboratory.
Software
support of PeIGS version 3 was supported by the U. S. Department of
Energy under Contract DE-AC06-76RLO 1830 under EMSL operations. EMSL
operations are supported by the DOE's Office of Biological and
Environmental Research. The Pacific Northwest National Laboratory is
operated by Battelle Memorial Institute.
Implementation of PeIGS version 1 and 2
was supported by EMSL Construction Project WB4.5.3.1 in support of
computational chemistry software under contract DE-AC066-76RLO 1830
with Battelle Memorial Institute which operates the Pacific Northwest
National Laboratory under DE-AC066-76RLO 1830