meeting2023
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| meeting2023 [2023/05/30 05:16] – gosia | meeting2023 [2023/06/01 11:20] (current) – gosia | ||
|---|---|---|---|
| Line 82: | Line 82: | ||
| * All executables link to all object files. Is this really needed ? | * All executables link to all object files. Is this really needed ? | ||
| * Standard data types for: (1) orbital information, | * Standard data types for: (1) orbital information, | ||
| - | + | * Prepare (agree on) the basic structure of the unified tensor interface and draft the tensor type | |
| + | * Installation on supercomputers: | ||
| ==== Possible items for the meeting, to be scheduled later ==== | ==== Possible items for the meeting, to be scheduled later ==== | ||
| Line 125: | Line 125: | ||
| * 09:00 -- 09:30 Analysis of electric field gradient in molecules in relativistic framework (Gabriele) | * 09:00 -- 09:30 Analysis of electric field gradient in molecules in relativistic framework (Gabriele) | ||
| * 09:30 -- 10:00 A story about localizing a localization bug (Trond) | * 09:30 -- 10:00 A story about localizing a localization bug (Trond) | ||
| - | * 10:00 -- 10:30 Integral libraries and interfaces (Johann) | + | * 10:00 -- 11:00 coffee break and group picture |
| - | * 10:30 -- 11:00 coffee break | + | |
| * 11:00 -- 11:30 MCSCF without symmetry: a status report (Martin) | * 11:00 -- 11:30 MCSCF without symmetry: a status report (Martin) | ||
| * 11:30 -- 12:00 Generating CC code for modern distributed memory tensor software (Jan) | * 11:30 -- 12:00 Generating CC code for modern distributed memory tensor software (Jan) | ||
| Line 133: | Line 132: | ||
| * 12:10 -- 13:30 | * 12:10 -- 13:30 | ||
| - | === Online Session === | + | === Online Session |
| - | * 13.30 -- 15.30 Online Session 2: Focus on AO-integral evaluation | + | * 13:30 -- 14:00 Integral libraries and interfaces (Johann) |
| + | * 14:00 -- 14:30 Integral requirements for non-perturbative treatment of magnetism (Ansgar) | ||
| + | * 14:30 -- 15:30 Discussion | ||
| === DIRAC release === | === DIRAC release === | ||
| Line 143: | Line 145: | ||
| === Meeting dinner === | === Meeting dinner === | ||
| - | * 19:45 Dinner at [[https:// | + | * 19:00 Dinner at [[https:// |
| ==== Thursday June 1 ==== | ==== Thursday June 1 ==== | ||
| Line 150: | Line 152: | ||
| * 09:00 -- 09:30 ExaCorr updates: EOM and CC response property (Xiang Yuan) | * 09:00 -- 09:30 ExaCorr updates: EOM and CC response property (Xiang Yuan) | ||
| - | * 09:30 -- 10:00 Exacorr updates: | + | * 09:30 -- 10:00 Polarizable embedding with relativistic wave functions |
| - | * 10:00 -- 10.30 coffee break | + | * 10:30 -- 11.00 Localizing the wave function, why and how ? (Luuk, optional) |
| - | * 11:00 -- 11:30 Localizing the wave function, why and how ? (Luuk) | + | * 11:00 -- 12:30 Collaborative work and coffee |
| - | * 11:30 -- 12:00 Polarizable embedding with relativistic wave functions (Erik) | + | |
| === Technical issues (discussion sessions) === | === Technical issues (discussion sessions) === | ||
| * 13:30 -- 14:00 Revision of data Schema for DIRAC24 | * 13:30 -- 14:00 Revision of data Schema for DIRAC24 | ||
| - | * 14:00 -- 14:30 Checkpointing and schema of real-space data + updates in VISUAL (Gosia) | + | * 14:00 -- 14:30 Checkpointing and schema of real-space data + updates in VISUAL (Gosia, [[https:// |
| - | * 14:30 -- 15:00 | + | * 14:30 -- 15:00 Quaternion angular functions (Trond; |
| === Collaborative work === | === Collaborative work === | ||
meeting2023.1685423760.txt.gz · Last modified: 2023/05/30 05:16 by gosia