00001 /* Ergo, version 3.2, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 00004 * 00005 * This program is free software: you can redistribute it and/or modify 00006 * it under the terms of the GNU General Public License as published by 00007 * the Free Software Foundation, either version 3 of the License, or 00008 * (at your option) any later version. 00009 * 00010 * This program is distributed in the hope that it will be useful, 00011 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00012 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00013 * GNU General Public License for more details. 00014 * 00015 * You should have received a copy of the GNU General Public License 00016 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00017 * 00018 * Primary academic reference: 00019 * KohnâSham Density Functional Theory Electronic Structure Calculations 00020 * with Linearly Scaling Computational Time and Memory Usage, 00021 * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek, 00022 * J. Chem. Theory Comput. 7, 340 (2011), 00023 * <http://dx.doi.org/10.1021/ct100611z> 00024 * 00025 * For further information about Ergo, see <http://www.ergoscf.org>. 00026 */ 00027 00028 #ifndef DIIS_UNRESTRICTED_HEADER 00029 #define DIIS_UNRESTRICTED_HEADER 00030 00031 #include "diis_general.h" 00032 00033 class DIISManagerUnrestricted : public DIISManager 00034 { 00035 public: 00036 DIISManagerUnrestricted(); 00037 ~DIISManagerUnrestricted(); 00038 00039 int AddIterationToList(symmMatrix & F_alpha, 00040 symmMatrix & F_beta, 00041 normalMatrix & E_alpha, 00042 normalMatrix & E_beta); 00043 int ClearList(); 00044 int GetCombinedFockMatrices(symmMatrix & result_alpha, 00045 symmMatrix & result_beta); 00046 }; 00047 00048 00049 #endif 00050