Octopus 2.0

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Revision as of 15:43, 7 September 2016 by Micael (talk | contribs) (→‎New features)
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This stable version was released on 2006/02/17.

Download

  • Documentation: pdf, ps, html.tar.gz, html
  • Source code (all platforms):
  • i386 (Pentium):
    • rpm, deb, compiled using Intel ifc Version 7.1, Build 20031103Z. Also includes complex and mpi versions.
  • x86_64 (Opteron):
    • rpm, deb, compiled with NAGWare Fortran 95 compiler Release 5.0 (395). Also includes complex and mpi versions.
    • rpm, compiled using Pathscale EKOPath Compiler Suite, Version 2.2.1.

Repositories

To use yum (Fedora), please create a file name "/etc/yum.repos.d/octopus.repo" with the following content:

[octopus]
baseurl=http://www.tddft.org/programs/octopus/download/2.0/i386/stable

or, if you have an Opteron machine

[octopus]
baseurl=http://www.tddft.org/programs/octopus/download/2.0/x86_64/stable

If you are using Debian, please add to your sources list:

deb http://www.tddft.org/programs/octopus/download/2.0 i386/
deb-src http://www.tddft.org/programs/octopus/download/2.0 i386/

or, if you have an Opteron machine

deb http://www.tddft.org/programs/octopus/download/2.0 x86_64/
deb-src http://www.tddft.org/programs/octopus/download/2.0 x86_64/

To verify the gpg signatures of the packages you may want to download my gpg key

New features

This is a list with the new features that are present in the 2.0 release.

  • Curvilinear coordinates: This is one of the main novelties. A general framework is implemented, and several different curvilinear systems are implemented. At this moment only the coordinate transformation of François Gygi is working well. The efficiency gained from using curvilinear coordinates can be as large as a factor of 2 or 3 in computational time. However, note that this method is not well suited if you want to move the ions.
  • Parallelization in domains: You will be able to run octopus in parallel in domains. This means that not only the real time is reduced, but also the memory is shared among the different nodes. Also some parts of the code will have a mixed parallelization. For example, the time-dependent propagation will be parallel both in domains and in states. This was basically the work of Florian Lorenzen and Heiko Appel.
  • Static response properties: Now Octopus can calculate the static polarizability and the first static hyperpolarizability. These are obtained by solving a Sternheimer equation. We have also planned the computation of vibrational properties. This was done mainly by Xavier Andrade and Hyllios. Instructions here
  • A larger selection of exchange-correlation functionals. This came with the development of the NANOQUANTA xc library. We have by now all LDAs and some GGAs. This library is also used by the newest version of ABINIT. We expect that the number of xc functionals available will increase rapidly.
  • A multigrid solver for the Poisson equation. Implemented by Xavier Andrade. (Note: not working with curvlinear coordinates)
  • Periodic Systems. Finally, the ground state seems to work at least for cubic systems. There is still some work remaining in order to run a time-dependent simulation. Implemented by Carlo Rozzi and Heiko Appel.
  • Spinors and Spin Orbit. Yes, spin-orbit works but only with HGH pseudopotentials. The calculations are quite heavy, though ;). Brought to you by Alberto Castro and Micael Oliveira.
  • Multi Subsystem Mode. Like ABINIT, now you can perform multiple runs with only one input file. Implemented by Heiko Appel.

Thanks

We would like to thank everybody from the octopus-users mailing list who tested 2.0 and helped us finding bugs. In particular, we would like to acknowledge (I hope not to forget anyone)

  • Emir Imamagic
  • Goranka Bilalbegovic
  • A. Sen
  • Bhagawan Sahu
  • Francesco Sottile
  • Carlo Camilloni