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 00035 #include "molecule.h" 00036 #include "matrix_typedefs.h" 00037 00038 #if !defined(BEGIN_NAMESPACE) 00039 #define BEGIN_NAMESPACE(x) namespace x { 00040 #define END_NAMESPACE(x) }; /* x */ 00041 #endif 00042 00043 BEGIN_NAMESPACE(TDDFT); 00044 00045 int writeMatlab(FILE *f, const ergo_real *mat, int n, const char *matName); 00046 00047 int savePotential(const Molecule& m, const BasisInfoStruct& bis, 00048 const IntegralInfo& ii, FILE *f); 00049 00050 int saveKinetic(const BasisInfoStruct& bis, FILE *f); 00051 int saveOverlap(const BasisInfoStruct& bis, FILE *f); 00052 int saveDipole(const BasisInfoStruct& bis, FILE *f); 00053 00054 int saveCoulomb(const BasisInfoStruct& bis, 00055 const IntegralInfo& ii, FILE *f); 00056 00057 int saveXC(const Molecule& m, const BasisInfoStruct& bis, 00058 const ergo_real *densityMatrix_full, FILE *f); 00059 00060 END_NAMESPACE(TDDFT);