/*
    DFT++ is a density functional package developed by the research group
    of Professor Tomas Arias

    Copyright 1996-2003 Sohrab Ismail-Beigi

    This file is part of DFT++.

    DFT++ 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 of the License, or
    (at your option) any later version.

    DFT++ 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 DFT++; if not, write to the Free Software
    Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

    Please see the file CREDITS for a list of authors.

    For academic users, we request that publications using results obtained with
    this software reference

    "New algebraic formulation of density functional calculation," by Sohrab Ismail-Beigi
    and T.A. Arias, Computer Physics Communications 128:1-2, 1-45 (June 2000).

    and, if using the wavelet basis, further reference

    "Multiresolution analysis of electronic structure: semicardinal and wavelet bases,"
    T.A. Arias, Reviews of Modern Physics 71:1, 267-311 (January 1999).

    and 

    "Robust ab initio calculation of condensed matter: transparent convergence through
    semicardinal multiresolution analysis,'' I.P. Daykov, T.A. Arias, and
    Torkel D. Engeness, Physical Review Letters, 90:21, 216402 (May 2003).

    For your convenience, preprints of the above articles may be obtained from
    http://arXiv.org/abs/cond-mat/9909130, 9805262, and 0204411, respectively.
*/

/*-------------------------  Ioninfo  -----------------------------------*
 * Master structure containing info on all ions                          *
 * (Member functions in setup_ions.c)                                    *
 *-----------------------------------------------------------------------*/
#ifndef DFT_IONINFO_H
#define DFT_IONINFO_H

class Ioninfo
{
public:
  int nspecies;
  Speciesinfo *species;
  
  CoordsType coords_type;

  /* Specify the input local potential file, if we need to read it.
     Flag set by cntrl_read_vloc.  This is located here instead of in 
     Speciesinfo because wavelet nuclear potential usually aren't separated
     by atom. */
  int read_vloc_flag;
  char vloc_filename[DFT_FILENAME_LEN];

  /*
   * Member functions:
   */
  Ioninfo();
  ~Ioninfo();
  void setup(Everything &everything);
  void print(Output *out, Everything &e);
  void check_pos();  // make sure no ions are on top of each other.
  int symmetrize_force(const Symmetries &symm);
  void print_force(const Output *out, Everything &e) const;
};

#endif // DFT_IONINFO_H
