/* 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. */ /* * Sohrab Ismail-Beigi Mar. 30, 1997 * * Solve the Poisson equation. * */ /* $Id: poisson.cpp,v 1.5.2.9 2003/05/29 18:54:32 ivan Exp $ */ #include "header.h" /* * Solve poisson equation...trivial for a planewave basis! * * d = -4*pi*invL(Obar(J(n))). */ void solve_poisson(RealSpaceScalarFieldColumn &density, CoeffSpaceScalarFieldColumn &potential) { #ifdef DFT_PROFILING timerOn(17); // Turn on solve_poisson timer #endif // DFT_PROFILING const real pi = M_PI; // potential = (-4.0*pi)*invL(Obar(J(density))); // the code below saves on temporaries apply_J(density, potential); apply_Obar(potential, potential); apply_invL(potential, potential); potential*=(-4*pi); #ifdef DFT_PROFILING timerOff(17); // Turn off solve_poisson timer #endif // DFT_PROFILING }