Difference between revisions of "Octopus 2.0"

From OctopusWiki
Jump to navigation Jump to search
 
(6 intermediate revisions by 4 users not shown)
Line 1: Line 1:
This stable version was released on 2006/02/17.
+
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 ==
 
== Download ==
  
*Documentation: [http://tddft.org/programs/octopus/download/2.0/octopus.pdf pdf], [http://tddft.org/programs/octopus/download/2.0/octopus.ps ps], [http://tddft.org/programs/octopus/download/2.0/octopus.html.tar.gz html.tar.gz], [http://tddft.org/programs/octopus/download/2.0/octopus.html html]
+
*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]
 
*Source code (all platforms):
 
*Source code (all platforms):
** [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0.tar.gz octopus-2.0.tar.gz]
+
** [http://www.tddft.org/programs/octopus/down.php?file=2.0.1/octopus-2.0.1.tar.gz octopus-2.0.1.tar.gz]
** [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0-1.src.rpm octopus-2.0-1.src.rpm]
+
** [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]
 
*i386 (Pentium):
 
*i386 (Pentium):
** [http://tddft.org/programs/octopus/down.php?file=2.0/i386/stable/octopus-2.0-1.i386.rpm rpm], compiled using Intel ifc Version 7.1, Build 20031103Z. Also includes complex and mpi versions.
+
** [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.
 
*x86_64 (Opteron):
 
*x86_64 (Opteron):
** [http://tddft.org/programs/octopus/down.php?file=2.0/x86_64/stable/octopus-2.0-1.x86_64.rpm rpm], compiled with NAGWare Fortran 95 compiler Release 5.0(395). Also includes complex and mpi versions.
+
** [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.
** [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.
 
  
== Repositories ==
+
== Other releases in this series ==
  
To use yum (Fedora), please create a file name "/etc/yum.repos.d/octopus.repo" with the following content:
+
* [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0.tar.gz octopus-2.0.tar.gz]
 
+
** [http://tddft.org/programs/octopus/down.php?file=2.0/octopus-2.0-1.src.rpm octopus-2.0-1.src.rpm]
[octopus]
+
** i386 (Pentium):
baseurl=http://tddft.org/programs/octopus/download/2.0/i386/stable
+
*** [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.
 
+
** x86_64 (Opteron):
or, if you have an Opteron machine
+
*** [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.
 
+
*** [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.
[octopus]
 
baseurl=http://tddft.org/programs/octopus/download/2.0/x86_64/stable
 
 
 
If you are using Debian, please add to your sources list:
 
 
 
deb http://tddft.org/programs/octopus/download/2.0 i386/
 
deb-src http://tddft.org/programs/octopus/download/2.0 i386/
 
 
 
or, if you have an Opteron machine
 
 
 
deb http://tddft.org/programs/octopus/download/2.0 x86_64/
 
deb-src http://tddft.org/programs/octopus/download/2.0 x86_64/
 
 
 
To verify the gpg signatures of the packages you may want to download my [http://tddft.org/programs/octopus/down.php?file=appel.gpg gpg] key
 
 
 
== New features ==
 
 
 
This is a list with the new features that are present in the 2.0 release.
 
 
 
* 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.
 
 
 
* 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]].
 
 
 
* 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 vibracional properties. The main intervenients are [[Xavier|Xavier Andrade]] and [[Hyllios]]. Instructions [[Polarizabilities|here]]
 
 
 
* 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.
 
 
 
* A multigrid solver for the Poisson equation. Implemented by [[Xavier|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|Carlo Rozzi]] and [[Heiko|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|Alberto Castro]] and [[Micael|Micael Oliveira]].
 
 
 
* 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]].
 
  
 
== Thanks ==
 
== Thanks ==

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