//////////////////////////////////////////////////////////////////////////////// // // Copyright (c) 2008 The Regents of the University of California // // This file is part of Qbox // // Qbox is distributed 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. // See the file COPYING in the root directory of this distribution // or . // //////////////////////////////////////////////////////////////////////////////// // // SDWavefunctionStepper.C // //////////////////////////////////////////////////////////////////////////////// // $Id: SDWavefunctionStepper.C,v 1.8 2008-09-08 15:56:19 fgygi Exp $ #include "SDWavefunctionStepper.h" #include "Wavefunction.h" #include "SlaterDet.h" #include "Sample.h" #include using namespace std; //////////////////////////////////////////////////////////////////////////////// SDWavefunctionStepper::SDWavefunctionStepper(Wavefunction& wf, double alpha, TimerMap& tmap) : alpha_(alpha), WavefunctionStepper(wf,tmap) {} //////////////////////////////////////////////////////////////////////////////// void SDWavefunctionStepper::update(Wavefunction& dwf) { for ( int ispin = 0; ispin < wf_.nspin(); ispin++ ) { for ( int ikp = 0; ikp < wf_.nkp(); ikp++ ) { // c = c - dt2bye * hpsi tmap_["sd_update_wf"].start(); wf_.sd(ispin,ikp)->c().axpy(-alpha_,dwf.sd(ispin,ikp)->c()); tmap_["sd_update_wf"].stop(); tmap_["gram"].start(); wf_.sd(ispin,ikp)->gram(); tmap_["gram"].stop(); } } }