A fast and precise DFT wavelet code


A fast and precise DFT wavelet code
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These are some general tips and guidelines to contribute to the wiki of BigDFT.

This wiki is used to describe BigDFT software. Some pages are immutable and can be modified only by the BigDFT developer team (like the home page, the article page,…).

Most of the pages are focussed on user (the manual, the tutorials,…). All of them are free to be modified and improved by any loggued user.

Syntax highlighting

This wiki use the GeSHi extension for syntax highlighting. It is straightforward to use. Simply encapsulate the part of code to highlight into <syntaxhighlight> markups.

Here is an example for Fortran with line numbering:

  1. subroutine read_wavefunctions(wf, iorb)
  2.   use module_base
  3.   use module_types
  4.   implicit none
  5.   type(KS_wavefunctions), intent(in) :: wf
  6.   integer, intent(in), intent(in) :: iorb
  7.   ! Local variables
  8.   character(len = *), parameter = "read_wavefunctions"
  10.   write(*,* ) "lol"
  11. end subroutine read_wavefunctions

And here is another example for YAML:

  #================================ Daubechies Wavelets for DFT Pseudopotential Calculations
 Reference Paper                       : The Journal of Chemical Physics 129, 014109 (2008)
 Version Number                        : 1.7-dev.15
 Timestamp of this run                 : 2012-08-05 18:35:56.361
 Root process Hostname                 : athelas
  #------------------------------------------------------------------------ Input parameters
 DFT parameters:
   eXchange Correlation:
     XC ID                             :  &ixc  1
     Name                              : "XC: Teter 93"
 Basis set definition:
   Suggested Grid Spacings (a0)        :  [  0.45,  0.45,  0.45 ]
   Coarse and Fine Radii Multipliers   :  [  5.0,  9.0 ]

Mathematical display

Example of LaTeX syntax for mathematical display: Failed to parse (PNG conversion failed; check for correct installation of latex and dvipng (or dvips + gs + convert)): \ln n! = n\ln n - n +O(\ln(n))\

Put the LaTeX formula inside <math> markups:

\ln n! = n\ln n - n +O(\ln(n))

See the Math page on Wikimedia for complete details.


One can put references by using the <ref> tag and by inserting a <references /> tag somewhere in the page (usually at the end).

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