
*********************************************************
***   libvori - Support for Voronoi Integration and   ***
***             lossless BQB compression in CP2k      ***
*********************************************************

    Copyright (c) Martin Brehm, University of Halle (Saale), 2020-2022.

    Free Software, licensed under GNU LGPL v3.

    See
      https://brehm-research.de/voronoi
    and
      https://brehm-research.de/bqb


Please read and cite our articles:

   (*) M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 2020, 152 (16), 164105.
   (*) M. Brehm, M. Thomas, Molecules 2021, 26 (7), 1875.
   (*) M. Brehm, M. Thomas, J. Chem. Inf. Model. 2018, 58 (10), 2092-2107.
   (*) M. Thomas, M. Brehm, B. Kirchner, Phys. Chem. Chem. Phys. 2015, 17, 3207-3213.

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*** Overview ***

Libvori integrates two different methods into CP2k:


1.) The Voronoi integration. This method has been developed in 2015. It
    performs a periodic radical Voronoi tessellation of the system,
    and then integrates the total electron density on a grid within the
    Voronoi cell of each atom in order to obtain electromagnetic moments
    (charge, dipole vector, quadrupole tensor). These can be used to
    compute vibrational spectra from ab initio molecular dynamics simulations.
    
      See  https://brehm-research.de/voronoi
  

2.) The BQB file format. It has been developed in 2018 and implements a lossless
    compression of volumetric data trajectories. With this library, CP2k
    can write the total electron density along a simulation to a compressed
    BQB trajectory. The compression ratio is around 40 : 1, while no information
    is lost (lossless compression).
    
    You can use the bqbtool to decompress BQB files back to CUBE files.

      See  https://brehm-research.de/bqb
    
    The TRAVIS analyzer directly reads and evaluates BQB files.
    
      See  http://www.travis-analyzer.de/
      
      
      
*** Thread Safety ***

Please note that libvori is currently *not* thread-safe, and furthermore maintains
a global state. It is therefore also not safe to call it from independent places
of a calling programm, even if these calls do not temporally overlap.



*** Installation ***

The library uses the CMake build system. Just do the following steps
to compile the static library (libvori.a):

tar -xvf libvori-210412.tar.gz
cd libvori-210412
mkdir build
cd build
cmake ..
make



