DIRAC

ZOOM (registration required; see DIRAC developers list).

The DIRAC meeting is a family reunion for DIRAC developers and DIRAC friends. Dirac users are very welcome to participate, it is a nice opportunity to meet the people behind the DIRAC code. There is no registration fee but you need to register on the link above to get access to the online meeting over zoom.

We will discuss science, but a significant part of the program is reserved to discuss the future of the DIRAC code, programming, code maintenance, release planning, as well as for programming task groups.

The meeting program is self-organised, simply add talks and discussion points to the program. (Send an e-mail to Hans Jørgen using hjj at sdu.dk if you do not have editing permission to this page.)

1. Miroslav Iliaš, Banská Bystrica
2. Hans Jørgen Aa. Jensen, University of Southern Denmark, DK
3. Agustín Aucar, Northeastern University, Argentina
4. Andy Zapata Escobar, Northeastern University, Argentina
5. Juan José Aucar, Northeastern University, Argentina
6. Ayaki Sunaga, Kyoto University, Japan
7. Yuly Chamorro, University of Groningen, Netherlands
8. Aleksandra Kiuberis, University of Groningen, Netherlands
9. Trond Saue, Toulouse
10. Andre Gomes, University of Lille, France
11. Wilken Misael, University of Lille, France
12. Xiang Yuan, University of Lille, France
13. Loic Halbert, University of Lille, France
14. Michal Repisky, University of Tromsø, Norway
15. Lucas Visscher. Vrije Universiteit Amsterdam
16. Mauricio Rodríguez-Mayorga. Vrije Universiteit Amsterdam
17. Johann Pototschnig, Graz University of Technology
18. Martin van Horn, Toulouse
19. Radovan Bast, Tromsø
20. Chima Chibueze, Vrije Universiteit Amsterdam
21. Maen Salman, Paul Sabatier University (Toulouse III)
22. Stefan Knecht, GSI Darmstadt, Germany
23. Avijit Shee, University of Michigan, USA
24. Dmitry Lyakh, Oak Ridge (USA)
25. Gosia Olejniczak, Poland
26. Erik D. Hedegård (University of Southern Denmark, DK)
27. Joel Creutzberg (Lund University, SE)

• Go through issue list on dirac-gitlab
• Prepare release of DIRAC21
• Discuss when and how to release DIRAC22
• Document: how to unprotect branches, how to add a track to dashboard, who has access

• proposal for summit
• discussion on finite field implementation RELCC / ExaCorr
• ExaCorr / ExaTensor performance ?

Please sign up for your presentation (one or possibly two, if different topics) in one of the free 30 min time slots below, you can also add it here if you will let the organizers determine your time slot. Plan you presentation to 20 min, leaving 7 min for discussion and 3 min for changing speaker.

“Technical talks” refer to talks about development tools, “how to” etc.

• (name, title, anytime on Thursday)

• 13:30 – 13:45 – Opening, discussion of meeting program (Hans Jørgen)
• 13:45 – 14:15 – Introduction round (everybody)
• 14:15 – 14:45 – Overview of current and planned DIRAC developments by node leaders
• 14:45 – 15:00 – Task group formation, planning of collaborative work.
• 15:00 – 15:30 – Coffee/tea/mate break

• 15:30 – 16:00 – YbF - A difficult system treated with RELCC (Johann Pototschnig)
• 16:00 – 16:30 – Introducing relativistic reduced density matrix functional theory (Mauricio).
• 16:30 – 17:00 – Electronic Circular Dichroism Beyond the Electric Dipole Approximation (Martin).

* 09:30 – 12:00 Release 2021 preparation (issue fixing, documentation). Collaborative work (discussions of new methods in Dirac, tutorials, joint papers, etc.)

• 12:00 – 13:30

• 13:30 – 14:00 – Update on task groups/issues
• 14:00 – 14:30 – Effective QED potentials for relativistic correlated molecular calculations including QED effects (Ayaki)
• 14:30 – 15:00 – Vacuum polarization in 0 & 1e atoms + QED corrections in the HF-theory (Maen)
• 15:00 – 15:30 – Coffee/tea/mate break
• 15:30 – 16:00 – ExaCorr implementation (Johann Pototschnig)
• 16:00 – 16:30 – ExaCorr updates (Andre + Loic)
• 16:30 – 17:00 – ExaCorr mp2 frozen natural orbital code development (Xiang)

• 09:30 – 12:00 Collaborative work.

• 12:00 – 13:30

• 13:30 – 14:00 – Update on task groups/issues
• 14:00 – 14:30 – Towards better interfaces: labeled storage module (Luuk).
• 14:30 – 15:00 – The Dalton Project — the transition from old monoliths to a modular Python environment. Simen Reine (Oslo)
• 15:00 – 15:30 – Coffee/tea/mate break
• 15:30 – 16:00 – Numgrid: library for numerical molecular integration grids (Radovan)
• 16:00 – 16:30 – ExaTN: GPU accelerated libraries for tensor algebra (Dmitry)
• 16:30 – 17:00 –

• 09:00 – 17:00 Collaborative work (joint papers, joint programming efforts).

• 12:00 – 13:30

• 13:30 – 14:00 – What to include in DIRAC22
• 14:00 – 14:30 – How to release (pathway to open source repo, etc.)