A thorough analysis and exposition of the four-index transformation
| Autor: | Phil Pendergast, William H. Fink |
|---|---|
| Rok vydání: | 1974 |
| Předmět: |
Numerical Analysis
Physics and Astronomy (miscellaneous) Fortran Computer science Applied Mathematics Configuration interaction Computer Science Applications Algebra Computational Mathematics Transformation (function) Index (publishing) Block (programming) Modeling and Simulation Order (group theory) computer Algorithm computer.programming_language Exposition (narrative) |
| Zdroj: | Journal of Computational Physics. 14:286-300 |
| ISSN: | 0021-9991 |
| DOI: | 10.1016/0021-9991(74)90054-0 |
| Popis: | The nature of two-electron integral transformations as a major stumbling block to configuration interaction calculations is discussed. An N5 general procedure utilizing positional algorithms for all members of specially ordered lists of partial summations is presented. Theoretical analysis detailing sequencing and calculational algorithms is included, augmented by results of FORTRAN programmed versions of the method. Two program versions differing in the manner of dividing the partially summed integrals into blocks give practical orders N 5 .5±0.2 and N 6.23±0.05 , the former approaching theoretical order. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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