Information for build ergo-3.8.2-1.fc40
| ID | 274962 | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Package Name | ergo | ||||||||||||||
| Version | 3.8.2 | ||||||||||||||
| Release | 1.fc40 | ||||||||||||||
| Epoch | |||||||||||||||
| Source | git+https://src.fedoraproject.org/rpms/ergo.git#cc674aa9487abb6a7352047ed40f53ca85498217 | ||||||||||||||
| Summary | A program for large-scale self-consistent field calculations | ||||||||||||||
| Description | Ergo is a quantum chemistry program for large-scale self-consistent field calculations. Key features of the Ergo program: * Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory. * Uses Gaussian basis sets. * Both core and valence electrons are included in the calculations. * Both restricted and unrestricted models are implemented for energy calculations. * Implements a broad range of both pure and hybrid Kohn-Sham density functionals. * Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. * Linear scaling is achieved not only in terms of CPU usage but also memory utilization. * The time consuming parts of the code are currently parallelized using the shared-memory paradigm. Linear response calculations of polarizabilities and excitation energies are possible for the restricted reference density, although complete linear scaling is in the current implementation not achieved since full dense matrices are still used in parts of the linear response implementation. | ||||||||||||||
| Built by | davidlt | ||||||||||||||
| State | complete | ||||||||||||||
| Volume | DEFAULT | ||||||||||||||
| Started | Wed, 06 Dec 2023 18:45:22 UTC | ||||||||||||||
| Completed | Thu, 07 Dec 2023 02:56:56 UTC | ||||||||||||||
| Task | build (f40, /rpms/ergo.git:cc674aa9487abb6a7352047ed40f53ca85498217) | ||||||||||||||
| Extra | {'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/ergo.git#cc674aa9487abb6a7352047ed40f53ca85498217'}} | ||||||||||||||
| Tags |
|
||||||||||||||
| RPMs |
|
||||||||||||||
| Logs |
|
||||||||||||||
| Changelog | * Mon Jul 24 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.8.2-1 - Update to 3.8.2. * Wed Jul 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 3.8-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 3.8-12 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Thu Jul 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 3.8-11 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Thu Jan 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 3.8-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild |
