BigDFT - DFT over wavelets  1.7.5
 All Classes Files Functions Variables Groups Pages
BigDFT Package developer documentation

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.

Libraries

The BigDFT code has a core part and internal components:

  • The flib library which controls the low-level operation concerning memory, timing, errors but provides also some tools as dictionaries objects and yaml output.
  • The PSolver library is devoted to the resolution of the Poisson equation.
  • The pseudo program is a standalone program which is used to generate the pseudopotential files.

Binaries

  • BigDFT The main program
  • memguess Used by bigdft-tool script
  • frequencies Calculation of the atomic frequencies by finite-difference
  • MDanalysis Molecular Dynamics analysis
  • WaCo Wannier Constructors
  • BigDFT2Wannier Wannier analysis
  • bart EXPERIMENTAL, BigDFT + ART (Activation Relaxation Technique)
  • abscalc EXPERIMENTAL, XANES spectrum calculation
  • splsad EXPERIMENTAL, Spline Saddle search program
  • test_forces Test program
  • sandbox Test for development purpose (browse the posout files generated during a molecular dynamic calculation to compute several quantities, like the radial distribution g(r)).

Tools

  • bigdft-tool (previously called memguess): read BigDFT inputs and provide an accurate estimation of memory requirement (for each CPU in case of MPI run). It can also do some simple jobs (see the –help option output):
    bigdft-tool -a memory-estimation [options]:
        Performing memory estimation for a run of BigDFT.
    bigdft-tool -a rotate [options]:
        Rotate the input file to use the smallest mesh possible using files
    bigdft-tool -a convert-field FROM TO:
        Convert the given scalar field to another format, files FROM and TO
        are of the form <file.{etsf,cube}>.
    bigdft-tool -a export-wf FILE:
        Export the compressed wavefunction from FILE to a scalar-field
        representation in Cube format.
    bigdft-tool -a export-grid [options]:
        Export in XYZ format the positions of all grid points.
    bigdft-tool -a atomic-wf [options]:
        Calculates the atomic wavefunctions of the first atom in the gatom
        basis.
    
  • analyze_georelax
  • fermi
  • matchrotation
  • wocc
  • pseudo The pseudopotential generation tool

Documentation

This documentation can be generated in the doc directory by typing make doxygen-doc using the tool doxygen. We describe the main rule to develop this documentation in the page Developing the BigDFT documentation and some coding rules.

Author
Copyright (C) 2008-2013 BigDFT Group

This file is part of BigDFT.

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; see the file COPYING. If not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.