A fast and precise DFT wavelet code

Difference between revisions of "BigDFT website"

A fast and precise DFT wavelet code
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* [[BigDFT Benchs| Benchmarks of code runs]]
 
* [[BigDFT Benchs| Benchmarks of code runs]]
 
* [[Presenting BigDFT]]: conferences and workshop slides.
 
* [[Presenting BigDFT]]: conferences and workshop slides.
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* [[Frequently Encountered Problems]]: Frequently Encountered Problems.
 
* [[The Solver Package |The Electrostatic Solver used in BigDFT]]
 
* [[The Solver Package |The Electrostatic Solver used in BigDFT]]
 
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* BigDFT is a [//www.gnu.org/licenses/gpl-2.0.html GPLv2] software, written by [[Authors|several people]] (see [https://youtu.be/WdD-zlp56EY this video]) and is a code of the [http://www.max-centre.eu/ Max Centre of Excellence project]
 
* BigDFT is a [//www.gnu.org/licenses/gpl-2.0.html GPLv2] software, written by [[Authors|several people]] (see [https://youtu.be/WdD-zlp56EY this video]) and is a code of the [http://www.max-centre.eu/ Max Centre of Excellence project]
* The code is hosted on [//launchpad.net/bigdft Launchpad.net].
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* The code is hosted on [https://gitlab.com/l_sim/bigdft-suite gitlab].
** [//bugs.launchpad.net/bigdft/+filebug Report bugs] or browse [//bugs.launchpad.net/bigdft opened issues].
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** To download BigDFT, visit gitlab for the most up to date version. An older version is also available via the Download button.
** Browse the [http://bazaar.launchpad.net/~luigi-genovese/bigdft/trunk/files code].
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** Report bugs or see open issues [https://gitlab.com/l_sim/bigdft-suite/-/issues here].
 
* Contribute:
 
* Contribute:
** Branch the lastest sources with <tt>bzr branch lp:bigdft</tt>.
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** Branch the latest version with  
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<tt>git clone https://gitlab.com/l_sim/bigdft-suite.git</tt>.
 
** Follow the [[Hacking inside BigDFT|code review]] tutorial.
 
** Follow the [[Hacking inside BigDFT|code review]] tutorial.
 
* [//www.bigdft.org/devel-doc Developer documentation]:
 
* [//www.bigdft.org/devel-doc Developer documentation]:

Latest revision as of 17:47, 23 June 2020

[edit] overview

BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.

[edit] Content

[edit] Getting started

Manual.svg

[edit] Software resources

  • BigDFT is a GPLv2 software, written by several people (see this video) and is a code of the Max Centre of Excellence project
  • The code is hosted on gitlab.
    • To download BigDFT, visit gitlab for the most up to date version. An older version is also available via the Download button.
    • Report bugs or see open issues here.
  • Contribute:
    • Branch the latest version with

git clone https://gitlab.com/l_sim/bigdft-suite.git.

[edit] BigDFT suite reference papers

[edit] Cubic and linear scaling DFT

Pen.svg

[edit] Additional capabilities

[edit] Structure and Pathway Prediction

[edit] Geometry Optimizer

[edit] Pseudopotentials

  • The Journal of Chemical Physics, 138 104109 (2013), Alex Willand, Yaroslav O. Kvashnin, Luigi Genovese, Álvaro Vázquez-Mayagoitia, Arpan Krishna Deb, Ali Sadeghi, Thierry Deutsch, and Stefan Goedecker ,"Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations ". Journal link

[edit] Other

See also: articles describing BigDFT, articles using BigDFT

[edit] Notice

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