Table of Contents
20th DIRAC Working Group Meeting 2017, Odense, June 6th - 9th (Arrival June 5th)
FKF kollokvierum (please add a link to a room map)
For new people
The DIRAC meeting is a family reunion for DIRAC developers and DIRAC friends. It is a nice opportunity to meet the people behind the DIRAC code. There is no registration fee but for organization purposes please let Hans Jørgen know that you want to come.
Most people will stay at the campground (more info below). The cabins are very good comfort, not expensive, and it's fun to be there. Book them well in advance.
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.
How to get to Odense
Typically you will fly to Copenhagen or Billund and then take the train. From Odense train station you can take the bus or share cab to the DCU-Camping Odense.
Make your cabin reservation at DCU-Camping Odense. The cabins can accommodate 3-4 people so organize with others. Use the dirac-developers mailing list.
- Fynbus web page is here
- regular bus tickets cost DKK 24 for a single ride (including changing lines) and are valid for 1 hour.
alternatively you can “rent” a bus card at the 7-eleven store at the train station (deposit DKK 50 + DKK 10 per prepaid bus ride with this card. E.g. you ask for a card with 6 rides, cost DKK 110). Using this card the cost for a bus ride reduces to DKK 10.This option is not available any more. /Hans Jørgen.
- arriving by train you can use your train ticket for the bus and get a free ride (to the campground).
- bus routes (line 21)
Participants (please add yourself)
- Hans Jørgen Aa. Jensen, Odense
- Trond Saue, Toulouse
- Luuk Visscher, Amsterdam
- Radovan Bast, Tromsø
- Andre Gomes, Lille
- Eugene Gvozdetsky, Amsterdam
- Elke Fasshauer, København
- Benjamin Helmich-Paris, Amsterdam
- Paul Bagus, UNT, Denton, Texas
- Markus Pernpointner, Heidelberg
- Erik Hedegård, Lund
Work tasks (please add tasks)
- Update Dokuwiki
- Make pam ready for Python 3 (possibly by a complete rewrite)
- basis set derived type: the way to go?
- removal of bugs recognised by silly variable initialisation
- choice of default Hamiltonian: Simple Coulombic correction does not work for van der Waals complexes
- Dirac-make: external modules
- merge B2-PLYP branch to master
Prologue: Monday June 5
Tuesday June 6
The state of affairs
- 09:00 – 09:15 Opening, discussion of meeting program (Hans Jørgen)
- 09:15 – 09:30 Introduction round (everybody)
- 09:30 – 11:30 Overview of current and planned DIRAC developments by node leaders
- 11:30 – 12:00 Task group formation
- 12:00 – 13:30
- 13:30 – 17:30 Collaborative session (joint papers, joint programming efforts). Make your own planning for this. If you have no collaborative efforts there is always quite some work to do on issues fixing and documentation.
- 16:00 – 17:00 RELCCSD symmetry handling in contractions (Markus, Luuk, Avijit via skype, Andre)
Wednesday June 7
Science with DIRAC
- 09:00 – 09:30 Beyond the electric dipole approximation (work in progress; Trond)
- 09:30 – 10:00 Laplace-transformed atomic orbital based 2C-MP2 (current status; Ben)
- 10:00 – 10:30 Variational vs. perturbative spin-orbit approaches (Eugene)
- 10:30 – 11:00 coffee break
- 11:00 – 11:30 The electronic structure of halogenated compounds wth EOM-CC (Andre)
- 11:30 – 12:00 Applications for Core-Level Spectroscopies and Bonding Analysis (Bagus)
Lunch (note: room should be evacuated from 12 till 13.30 )
- 12:00 – 13:30
Technical issues (discussion sessions)
- 13:30 – 14:00 Composable libraries for quantum chemistry (Radovan)
- 14:00 – 14:30 CAAR Skype break (HJ, Luuk, Andre, Radovan)
- 14:30 – 15:00 Limitations of the Simple Coulombic corrections (Trond)
- 15:00 – 15:30 Relativistic polarizable embedding (current status; Erik)
- 15:30 – 16:00 Break
- 16:00 – 17:00 Status of EOM-CC (Avijit via skype, Trond, Andre, Luuk)
- 18:30 Dinner - http://www.grimme-aelling.dk
Thursday June 8
- 09:00 – 10:00 Collaborative code review exercise (Radovan)
- 10:00 – 10.30 Relativistic SOPPA (Elke)
- 11:00 – 11:30 Performance analysis of DIRAC (Trond)
- 11:30 – 12:00 Relativistic Calculations on Group-VI and Group-VIII Carbonyls (Miro, via internet)
- 13:30 – 14:00 Comments on Lowdin Elimination of Near Linear Dependence (Bagus)
- 14:00 – 14:30 Experience with OpenMP (Ben)
- 14:30 – 15:00 Discussion: Improved data structures (Luuk)
- 15:00 – 15.30 Dirac Release: Define new feature List
Friday June 9
- 09:00 – 17:30 Collaborative session (joint papers, joint programming efforts).