/*
    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.
*/

/*----------------------  calcelecgrad.c  -------------------------------*
 *                                                                       *
 * Calculate the energy gradient versus the electronic variables         *
 *                                                                       *
 *-----------------------------------------------------------------------*/
#ifndef DFT_CALCELECGRAD_H
#define DFT_CALCELECGRAD_H

void calc_Vscloc(Elecvars &evars, Elecinfo &einfo);
void calc_Hsub(Everything &everything);
void calc_elecgrad_and_Hsub(ColumnBundle **Ygrad, Matrix **Bgrad,
                            Everything &everything);
void calc_elecgrad_pgrad_and_Hsub(ColumnBundle **Ygrad, ColumnBundle **pYgrad,
                                  Matrix **Bgrad, Matrix **pBgrad,
                                  Everything &everything);
void calc_elecgrad_band_struct(ColumnBundle **Ygrad,
                               Everything &everything);
void calc_elecgrad_pgrad_band_struct(ColumnBundle **Ygrad,
                                     ColumnBundle **pYgrad,
                                     Everything &everything);
void print_Hsub_eigs(Everything &everything, Output *out);

#endif // DFT_CALCELECGRAD_H