meeting2023
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| meeting2023 [2023/05/26 15:56] – [Wednesday May 31] visscher | meeting2023 [2023/06/01 13:20] (current) – gosia | ||
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| * 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 ==== | ||
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| * 14:00 -- 14.30 unified tensor interface in DIRAC (Jan) | * 14:00 -- 14.30 unified tensor interface in DIRAC (Jan) | ||
| * 14:30 -- 15.15 checkpointing in exacorr ? (Andre) | * 14:30 -- 15.15 checkpointing in exacorr ? (Andre) | ||
| - | * 15:15 -- 15:45 checkpointing of real-space data - updates in VISUAL (Gosia) | + | * 15:15 -- 15:45 |
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| * 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) | ||
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| * 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 === | ||
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| === Meeting dinner === | === Meeting dinner === | ||
| - | * 19:45 Dinner at [[https:// | + | * 19:00 Dinner at [[https:// |
| ==== Thursday June 1 ==== | ==== Thursday June 1 ==== | ||
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| * 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 Integral libraries | + | * 10:30 -- 11.00 Localizing the wave function, why and how ? (Luuk, optional) |
| - | * 11:00 -- 11:30 | + | * 11:00 -- 12:30 Collaborative work and coffee |
| - | * 11:30 -- 12:00 | + | |
| === 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 | + | * 14:00 -- 14:30 Checkpointing and schema of real-space data + updates in VISUAL (Gosia, |
| - | * 14:30 -- 15:00 | + | * 14:30 -- 15:00 Quaternion angular functions (Trond; |
| === Collaborative work === | === Collaborative work === | ||
meeting2023.1685109361.txt.gz · Last modified: 2023/05/26 15:56 by visscher