Computation of rovibrational eigenvalues of van der Waals molecules on a CRAY T3D (Q1383010)

Two algorithms for computing rovibrational eigensolutions for van der Waals molecules are presented. The performance and scalability of these algorithms are evaluated on a CRAY T3D with 128 processors using Ar-HO as the test molecule. Both algorithms are based on a discrete variable representation (DVR) of the rovibrational Hamiltonian for van der Waals molecules. They make use of a Sylvester-type transformation to convert most DVR matrix-vector operations into a series of significantly lower-order matrix-matrix operations. The first algorithm has a significantly higher percentage of level-3 BLAS operations, which allows it to achieve higher Mflops. The implementation details are central to achieving maximum efficiency and nearly linear scalability of the algorithms.