meeting2025
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| meeting2025 [2025/06/03 09:22] – [Thursday June 5] tsaue | meeting2025 [2025/06/03 09:46] (current) – [Wednesday June 4] jbrandejs | ||
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| * Get KR-MCSCF working in C1 symmetry ... | * Get KR-MCSCF working in C1 symmetry ... | ||
| * Checkpoint file: should we distinguish 4c vs 2c. MCSCF orbitals. Atomic vs. linear symmetry | * Checkpoint file: should we distinguish 4c vs 2c. MCSCF orbitals. Atomic vs. linear symmetry | ||
| + | * unified tensor type tests -- towards merge -- probably needs 2 sessions as things develop | ||
| + | * x2c multithreading bug | ||
| ---- | ---- | ||
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| === Lunch === | === Lunch === | ||
| - | * 12:00 -- 13:30 | + | * 12:00 -- 13:00 |
| ---- | ---- | ||
| === Discussions - Focus on ExaCorr === | === Discussions - Focus on ExaCorr === | ||
| + | * 13:00 -- 13.30 Jupyter notebooks for demonstration and python bindings in general | ||
| * 13:30 -- 14:30 State of affairs wrt transition to TAPP[[https:// | * 13:30 -- 14:30 State of affairs wrt transition to TAPP[[https:// | ||
| * 14:30 -- 15.15 Desired features on top of TAPP: symmetry, denominate, rank reduction, ... | * 14:30 -- 15.15 Desired features on top of TAPP: symmetry, denominate, rank reduction, ... | ||
| * 15:15 -- 15:45 Development planning (who does what) | * 15:15 -- 15:45 Development planning (who does what) | ||
| | | ||
| - | | + | |
| * 15.45 -- 17.30 | * 15.45 -- 17.30 | ||
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| === Science with DIRAC === | === Science with DIRAC === | ||
| - | * 09:00 -- 09:30 TITLE -- PRESENTER | + | * 09:00 -- 09:30 Adsorption energies calculations of Hg,Cn,Fl and Pb attached to a Selenium surface |
| * 09:30 -- 10:00 Towards rigorous QED corrections in diatomic molecules -- Dávid Ferenc | * 09:30 -- 10:00 Towards rigorous QED corrections in diatomic molecules -- Dávid Ferenc | ||
| * 10:00 -- 11:00 Coffee break and group picture | * 10:00 -- 11:00 Coffee break and group picture | ||
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| * 12:10 -- 13:30 | * 12:10 -- 13:30 | ||
| - | === | + | === |
| - | * 13:30 -- 15:30 ? Presentation of the various models, discussion about interfaces etc | + | * 13:30 -- 14:00 Can keyword .OPERATOR also refer to pre-defined operators |
| + | * 14:00 -- 14:30 HDF5 | ||
| + | * 14:30 -- 15:00 PE library | ||
| Line 149: | Line 154: | ||
| * 16:00 -- 17: | * 16:00 -- 17: | ||
| + | === Board game night === | ||
| + | * 19:30 [[https:// | ||
| ==== Thursday June 5 ==== | ==== Thursday June 5 ==== | ||
| === Science with DIRAC === | === Science with DIRAC === | ||
| - | * 09:00 -- 09:30 Adsorption energies calculations of Hg,Cn,Fl and Pb attached to a Selenium surface -- Miro Ilias (Zoom talk) | + | * 09:00 -- 09:30 Gitlab as host |
| - | * 09:30 -- 10:00 < | + | * 09:30 -- 10:00 Modernizing our cmake setup |
| * 10:00 -- 10:30 Coffee break | * 10:00 -- 10:30 Coffee break | ||
| * 10:30 -- 11:00 TAPP -- Jan Brandejs | * 10:30 -- 11:00 TAPP -- Jan Brandejs | ||
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| * 13:30 -- 14:00 (collaboration, | * 13:30 -- 14:00 (collaboration, | ||
| - | * 14:00 -- 14:30 Gitlab as host | + | * 14:00 -- 14:30 |
| - | * 14:30 -- 15:00 Modernizing our cmake setup | + | * 14:30 -- 15:00 |
| === Collaborative work === | === Collaborative work === | ||
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| ==== Friday June 6 (bonus) ==== | ==== Friday June 6 (bonus) ==== | ||
| - | * 09:00 -- 17:30 Collaborative session (joint papers, joint programming efforts). | + | * Collaborative session (joint papers, joint programming efforts). |
| + | * 09:00 -- 09:30 Checkpoint files | ||
| + | * 09:30 -- 10:00 | ||
| + | * 10:00 -- 10:30 Coffee break | ||
| + | * 10:30 -- 11:00 | ||
| + | * 11:00 -- 11:30 | ||
| + | * 11:00 -- 12:00 Collaborative work (or more talks) | ||
meeting2025.1748942555.txt.gz · Last modified: 2025/06/03 09:22 by tsaue