Difference between revisions of "Octopus 2.0"

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This is a list with the new features implemented that are currently implemented (or being implemented) in octopus, and that will be present in the 2.0 release.
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The latest release in this series is {{octopus}} 2.0.1.
  
* Curvlinear coordinates: This is one of the main novelties. A general framework is implemented, and several different curvlinear systems are implemented. At this moment only the coordinate transformation of François Gigy is working well. The efficiency gained from using curvlinear 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.
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Check the [[changes]] page to find out what is new in this version.
  
* Paralellization 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 propation will be parallle both in domains and in states. This was basically the work of [[Florian|Florian Lorenzen]] and [[Heiko|Heiko Appel]].
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== Download ==
  
* Static response properties: Octopus can calculate the static polarizability and the first hyperpolarizability. These are obtained by solving a Sternheimer equation. We have also planned the computation of vibracional properties. The main intervenients are [[Xavier|Xavier Andrade]] and [[Hyllios]]. Instruccions [[Polarizabilities|here]]
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*Documentation: [http://www.tddft.org/programs/octopus/download/2.0.1/octopus.pdf pdf], [http://www.tddft.org/programs/octopus/download/2.0.1/octopus.ps ps], [http://www.tddft.org/programs/octopus/download/2.0.1/octopus.html.tar.gz html.tar.gz], [http://www.tddft.org/programs/octopus/download/2.0.1/octopus.html html]
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*Source code (all platforms):
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** [http://www.tddft.org/programs/octopus/down.php?file=2.0.1/octopus-2.0.1.tar.gz octopus-2.0.1.tar.gz]
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** [http://www.tddft.org/programs/octopus/down.php?file=2.0.1/octopus-2.0.1-1.src.rpm octopus-2.0.1-1.src.rpm]
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*i386 (Pentium):
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** [http://www.tddft.org/programs/octopus/down.php?file=2.0.1/i386/stable/octopus-2.0.1-1.i386.rpm rpm], [http://tddft.org/programs/octopus/down.php?file=2.0.1/i386/octopus_2.0.1-1_i386.deb deb], compiled using Intel ifc Version 7.1, Build 20031103Z. Also includes complex and mpi versions.
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*x86_64 (Opteron):
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** [http://www.tddft.org/programs/octopus/down.php?file=2.0.1/x86_64/stable/octopus-2.0.1-1.x86_64.rpm rpm], [http://www.tddft.org/programs/octopus/down.php?file=2.0.1/x86_64/octopus_2.0.1-1_amd64.deb deb], compiled with NAGWare Fortran 95 compiler Release 5.0 (395). Also includes complex and mpi versions.
  
* A larger selection of exchange-correlation functionals. This came with the development of the NANOQUANTA xc library. We have by now <i>all</i> LDAs and some GGAs. This library is also used by the newest version of [http://www.abinit.org/ ABINIT]. We expect that the number of xc functionals available will increase rapidly.
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== Other releases in this series ==
  
* A multigrid solver for the Poisson equation. Implemented by [[Xavier|Xavier Andrade]]. (Note: not working with curvlinear coordinates)
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* [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0.tar.gz octopus-2.0.tar.gz]
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** [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0-1.src.rpm octopus-2.0-1.src.rpm]
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** i386 (Pentium):
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*** [http://tddft.org/programs/octopus/down.php?file=2.0/i386/stable/octopus-2.0-1.i386.rpm rpm], [http://tddft.org/programs/octopus/down.php?file=2.0/i386/octopus_2.0-1_i386.deb deb], compiled using Intel ifc Version 7.1, Build 20031103Z. Also includes complex and mpi versions.
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** x86_64 (Opteron):
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*** [http://tddft.org/programs/octopus/down.php?file=2.0/x86_64/stable/octopus-2.0-1.x86_64.rpm rpm], [http://tddft.org/programs/octopus/down.php?file=2.0/x86_64/octopus_2.0-1_amd64.deb deb], compiled with NAGWare Fortran 95 compiler Release 5.0 (395). Also includes complex and mpi versions.
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*** [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0-pathscale-1.x86_64.rpm rpm], compiled using Pathscale EKOPath Compiler Suite, Version 2.2.1.
  
* 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|Carlo Rozzi]] and [[Heiko|Heiko Appel]].
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== Thanks ==
  
* Spinors and Spin Orbit. Yes, spin-orbit works but only with HGH pseudopotentials. The calculations are quite heavy, though ;). Brought to you by [[Alberto|Alberto Castro]] and [[Micael|Micael Oliveira]].
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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)
 
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* Emir Imamagic
* Multi Subsystem Mode. Like [http://www.abinit.org/ ABINIT], now you can perform multiple runs with only one input file. Implemented by [[Heiko|Heiko Appel]].
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* Goranka Bilalbegovic
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* A. Sen
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* Bhagawan Sahu
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* Francesco Sottile
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* Carlo Camilloni

Latest revision as of 04:05, 21 March 2018

The latest release in this series is Octopus 2.0.1.

Check the changes page to find out what is new in this version.

Download

Other releases in this series

  • octopus-2.0.tar.gz
    • octopus-2.0-1.src.rpm
    • 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.

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