/* *@BEGIN LICENSE * * myscf, a plugin to: * * Psi4: an open-source quantum chemistry software package * * This program 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. * * This program 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 this program; if not, write to the Free Software Foundation, Inc., * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. * * Copyright (c) 2014, The Florida State University. All rights reserved. * *@END LICENSE * */ #ifndef DIIS_H #define DIIS_H namespace psi{ namespace myscf { class DIIS { public: DIIS(int n); ~DIIS(); /// write Fock matrix disk void WriteVector(double * vector); /// write erro vector to disk void WriteErrorVector(double * vector); /// perform diis extrapolation void Extrapolate(double * vector); private: /// temporary storage double * tmp1_; double * tmp2_; /// determine diis expansion coefficients void DIISCoefficients(int nvec); /// maximum number of diis vectors int maxdiis_; /// dimension of each diis vector double * diisvec_; /// dimension of each diis vector int dimdiis_; /// current number of diis vectors int diis_iter_; /// diis vector to be replaced int replace_diis_iter_; }; }} // end of namespace #endif