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Automatic code generation for quantum chemistry applications |
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| Authors: | Grzegorz Mazur Marcin Makowski Roman Łazarski Radosław Włodarczyk Ewa Czajkowska Michał Glanowski |
| Affiliation: | 1. Faculty of Chemistry, Jagiellonian University, Kraków, Poland;2. Academic Computer Centre CYFRONET AGH, Poland;3. Computational Materials Science Group, Otto Schott Institute of Materials Research Faculty of Physics and Astronomy Friedrich‐Schiller‐Universit?t Jena L?bdergraben 32, Germany;4. Institut für Chemie, Mathematisch‐Naturwissenschaftliche Fakult?t Humboldt‐Universit?t zu, D‐10099 Berlin, Germany |
| Abstract: | A unified, computer algebra system‐based scheme of code‐generation for computational quantum‐chemistry programs is presented. Generation of electron‐repulsion integrals and their derivatives as well as exchange‐correlation potential and its derivatives is discussed. Application to general‐purpose computing on graphics processing units is considered. |
| Keywords: | code generation computer algebra system general‐purpose computing on graphics processing units |