tddft.h

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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  * Kohn−Sham 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);

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