Name
Abstract | ||
|---|---|---|
A mixed precision implementation of two-electron integrals is demonstrated to have two benefits: (a) computations can be performed reliably in 32-bit precision on architectures for which 32-bit precision is significantly faster than 64-bit precision (e.g. graphical processing units), and (b) numerical results that match those using higher than 64-bit precision can be recovered without a significant penalty associated with performing the entire computation in higher precision. A justification is presented for using mixed precision in the Rys two-electron integral quadrature algorithm, together with timings and numerical results using a variety of floating-point types. The code discussed here presents a systematic way to control the accuracy of the Rys algorithm, regardless of the types and numbers of integrals. |
Year | DOI | Venue |
|---|---|---|
2012 | 10.1016/j.cpc.2012.02.020 | Computer Physics Communications |
Keywords | DocType | Volume |
Rys quadrature,Mixed precision | Journal | 183 |
Issue | ISSN | Citations |
8 | 0010-4655 | 3 |
PageRank | References | Authors |
0.59 | 1 | 2 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Andrey Asadchev | 1 | 3 | 0.59 |
| Mark S. Gordon | 2 | 283 | 25.73 |