// (-*-c++-*-)
/****************************************************************************
 *
 * DFT++:  density functional package developed by
 *         the research group of Prof. Tomas Arias, MIT.
 *
 * Principal author: Sohrab Ismail-Beigi
 *
 * Modifications for MPI version: Kenneth P Esler,
 *                                Sohrab Ismail-Beigi, and
 *                                Tairan Wang.
 *
 * Modifications for LSD version: Jason A Cline,
 *                                Gabor Csanyi,
 *                                Tairan Wang, and
 *                                Evan Reed
 *
 * Modifications for lattice/Pulay forces: Gabor Csanyi and
 *                                         Sohrab Ismail-Beigi
 *
 * K-point symmetries:  Nicolaj Moll
 *
 * Ionic dynamics and relaxation:  Tairan Wang and
 *                                 Evan Reed
 * 
 * Copyright (C) 1996-2000 Sohrab Ismail-Beigi
 *
 * Permission granted to the academic community to 
 * freely distribute and use this software provided that this notice is
 * maintained intact, and all publications resulting from its use
 * cite the following reference:
 *
 * Sohrab Ismail-Beigi and T. A. Arias, "New Algebraic Formulation of
 * Density Functional Calculation", Computer Physics Communications,
 * volume 128, issue 1-2, pages 1-45, June 2000.
 *
 ****************************************************************************/

/*-----------------------  IonDyninfo  ----------------------------------*
 *                                                                       *
 *  Tairan Wang,          Mar 31. 1999                                   *
 *                                                                       *
 * Class IonDyninfo:                                                     *
 *    Extended class from Ioninfo to include dynamics information        *
 *                                                                       *
 *-----------------------------------------------------------------------*/
#ifndef DFT_IONDYNINFO_H
#define DFT_IONDYNINFO_H

class IonDyninfo 
{
 public:
  Ioninfo *ioninfo;  // static ion information

  // ionic-run control parameters:
  int max_ionic_steps, ion_start_iter;
  char ion_dyn_action[DFT_MSG_LEN];

  // Rotator files for disk-cached wavefunctions for extrapolateion in ion dynamics.
  char *oldFileRead; 
  char *oldFileWrite;

  // for Verlet dynamics
  vector3 **atpos_old;
  vector3 **atpos_next;
  vector3 **atvel;

  // We need various lattice vectors and inverses to do dynamics
  Lattice *lattice;

  real ionic_kT,  // in Hartree
       ionic_stepsize;  // in femto-second
  int velsc_flag ;  

 public:
  IonDyninfo();
  ~IonDyninfo();

  void setup(Everything &e);
  void print_force(const Output *out, Everything &e) const
    { ioninfo->print_force(out, e); }
  void print_pos(Output *out, int flag, Output *log, Everything &e);
  void print_pos(Output *out, int flag, int nstep, Output *log, Everything &e);

  // local function prototypes:
  void ioninit();
  void ioncontinue( Elecinfo *elecinfo );
  void iondyn( int iter );

  // this is Sohrab's new thingy, when we updated the .c file, we can
  // enable it here
  /*void extrapolate_column_bundle_array(char *oldfname, int nbundles, 
   *			   column_bundle *C, column_bundle *Y);
   */

  void check_pos();

  int dump_n_extrapolate_Y(Everything &everything, int iter);

  int relax_ion(const Control &cntrl);

};


#endif // DFT_IONDYNINFO_H