Meeting 2015

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Octopus developers meeting - 26-30 January 2015

The second Octopus developers meeting will take place at the Friedrich-Schiller University of Jena, Germany from the 26 to the 30 of January 2015. It will consist of one or two days dedicated to presentations and discussions followed by a coding party.

Organizers

Silvana Botti, Miguel Marques, Sylvia Hennig

We thank the Faculty of Physics and Astronomy of the University of Jena for financial and logistical support.

List of participants (arrival and departure dates)

  1. Micael Oliveira (Monday afternoon - Friday afternoon)
  2. Miguel Marques (Monday afternoon - Friday afternoon)
  3. Silvana Botti
  4. Nicole Helbig (Monday afternoon - Friday afternoon)
  5. Alberto Castro (Tuesday morning - Friday morning)
  6. Joseba Alberdi (Monday evening - Friday midday)
  7. Alain Delgado Gran (Monday evening - Friday morning)
  8. Irina Lebedeva (Monday evening - Friday midday)
  9. Umberto De Giovannini (Monday evening - Thursday morning)
  10. Tiago Cerqueira
  11. Rafael Sarmiento Pérez
  12. Ravindra Shinde (Monday evening - Friday midday)
  13. Matthieu Verstraete (Monday afternoon - Friday afternoon)
  14. Philipp Wopperer (Monday evening - Friday midday)
  15. Alejandro Varas (Monday evening - Friday midday)
  16. Xavier Andrade
  17. Iris Theophilou (Monday afternoon - Friday afternoon)
  18. Fernando Nogueira (Monday evening - Friday early morning)
  19. David Strubbe (Monday morning - Thursday morning)
  20. Rene Jestaedt
  21. Carlo Andrea Rozzi (Monday evening - Thursday morning)
  22. Tilman Dannert (Monday morning - Wednesday afternoon)

Program

Please add your name below (and a tentative title) if you intend to give a presentation at the meeting

  1. Irina Lebedeva, Magneto-optical response of periodic insulators
  2. Xavier Andrade, Real-time time-dependent functional theory for solids (will not make it)
  3. (optional) Xavier Andrade, Compressed sensing for the fast calculation of matrices
  4. (optional) Xavier Andrade, States, batches, and GPUs (short, technical talk about the code)
  5. Alberto Castro, What's new in optimal control.
  6. Tim Baldsiefen/Jan Werschnik, Short talk (15m), Real-world problems of interest in optics
  7. Iris Theophilou, RDMFT implementation in octopus
  8. Micael Oliveira, Short talk (10m), The CECAM Electronic Structure Library
  9. Alain Delgado Gran, Polarizable Continuum Model implementation in Octopus.
  10. Rene Jestaedt, Real-time propagation of coupled Maxwell-Schrödinger and time-dependent Kohn-Sham-Maxwell systems
  11. David Strubbe, Octopus as starting point for GW/BSE calculations in BerkeleyGW
  12. David Strubbe, Excited-state forces in TDDFT
  13. David Strubbe, The Octopus/APE/BerkeleyGW testsuite infrastructure
  14. David Hilditch, Numerical general relativity (fun stuff that you can do with meshes)

This is a preliminary program:

Monday Tuesday Wednesday Thursday Friday
Morning - David (Testsuite infrastructure)

Coding Party - II

Irina

Joseba

Rene

David Hilditch

Coding Party - III

Coding Party - IV
Afternoon Welcome

Coding Party I

David (GW/BSE)

Alberto

Alain

David (forces)

Iris

Micael

Tim/Jan (short talk at at 6pm)

Visit to the Carl Zeiss factory
Evening - - Dinner at Landgrafen Let us go for beer -

In the morning sessions will start at 9.00 (we are not a lazy bunch), coffee breaks at 10.30 (with wonderful cookies from Kahla, already tested by the organizers). Lunch is at 12.30 in the mensa. Afternoon sessions start at 13.30, coffee breaks at 15.00, end at 17.00.

The sessions will take place at the Konferenzraum (take the right stairs) in Max Wien Platz 1 (2nd floor). If you arrive Monday morning, you can find us in Silvana's offices in Fröbelstieg 1 (2nd floor).

New reference

Paper recently submitted: http://arxiv.org/abs/1501.05654

Discussions

These are topics we should discuss during the meeting

  1. Release schedule: Decision to release every year on the 1st of February plus eventual bug-fix releases every few months.
  2. Making sure all people doing development have commit access, and are committing their work regularly Accepted
  3. Adoption of Fortran 2003 features (a list of compiler support can be found here) Accepted
  4. Removal of the "frozen" code Not yet
  5. Removal of the open-quantum-systems code Accepted
  6. Removal of the "datasets" feature
  7. Removal of the single precision code
  8. Suggestion by Pablo García Risueño to change the default Poisson solver.
  9. Changing the documention and wiki content license from GNU License to CC-BY. Decision to do it, pending approval by other major contributors
  10. Migrate from SVN to Bazaar

Coding sessions

Here is a list of proposed topics for the coding party. Feel free to add more items to the list.

  1. Detect unused variables in input (Miguel) and update interface to F2013 release and correct liboct_parser 2.0 (Miguel, Micael).
  2. Organize information for new developers on wiki (Nicole).
  3. Refactoring of the test farm (Micael, Alejandro)
  4. Migrating www.tddft.org to a new machine (Fernando, Miguel)
  5. Merge the different versions of the Octopus/APE/BerkeleyGW testsuite scripts (David, Micael)
  6. For partially periodic systems, fix Poisson solver and implement Ewald sums (ref) Note: With the new interpolation code it is possible to simplify the calculation by using the Hartree potential. (Carlo)
  7. Implementation of the new LibISF API & start the extraction of the code, to include it as external library (Joseba, Micael)
  8. Sort out whether there is any real issue regarding this warning: "Multiple periodic replicas in the same region will not be considered"
  9. Review, update, and extend tutorials (Pedro Borlido, Matthieu/Nicole) and complete tutorial of solids (David)
  10. Parallelization of photoemission (Tilman, Umberto, David)
  11. Revise coding standards
  12. See whether everything set as experimental really needs to be
  13. Non-orthogonal unit-cells (formulas can be found here) (Ravindra, Matthieu, Umberto)
  14. Use fxc from libxc for GGAs (the formula can be found here and here) (Fernando)
  15. Exchange term in Casida for TD Hartree-Fock or hybrids (David, Nicole, Iris, Alan)
  16. Constraints in geometry optimization (make a real C library out of this) (Alejandro, Miguel)
  17. Parallelize exact exchange in states, by merging with OEP implementation
  18. Make LCAO work properly for spinors
  19. Make Sternheimer equation parallel in states (David)
  20. Start PAW implementation
  21. Range-separated hybrids (e.g. HSE, CAM-B3LYP, PBE0)
  22. Implement Swedish van der Waals functionals (Soler's formulation is here) (Xavier)
  23. Implement Tkatchenko's van der Waals functional (Xavier)

Practical information

The meeting will be in Max Wien Platz 1 in the Conference Room. Silvana's group is located 100 meters away in another building. You can find information how to reach it here.

The hotel is here

Notice that Jena is a very small (and charming) city, so you can basically go everywhere walking.