ergo
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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 DENSFROMFFULLHEADER 00029 #define DENSFROMFFULLHEADER 00030 00031 #include "realtype.h" 00032 00033 int get_F_orbs(int n, 00034 const ergo_real* F, 00035 const ergo_real* ovl, 00036 ergo_real* cmo, 00037 ergo_real* eigv); 00038 00039 int get_dens_from_fock_full(int n, 00040 int noOfOccupiedOrbs, 00041 ergo_real* result_P, 00042 const ergo_real* F, 00043 const ergo_real* ovl, 00044 ergo_real factor, 00045 ergo_real electronicTemperature, 00046 ergo_real * const lumoVec = 0, 00047 ergo_real * const homoVec = 0); 00048 00049 #endif