ergo
tddft.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
35 #include "molecule.h"
36 #include "matrix_typedefs.h"
37 
38 #if !defined(BEGIN_NAMESPACE)
39 #define BEGIN_NAMESPACE(x) namespace x {
40 #define END_NAMESPACE(x) }; /* x */
41 #endif
42 
43 BEGIN_NAMESPACE(TDDFT);
44 
45 int writeMatlab(FILE *f, const ergo_real *mat, int n, const char *matName);
46 
47 int savePotential(const Molecule& m, const BasisInfoStruct& bis,
48  const IntegralInfo& ii, FILE *f);
49 
50 int saveKinetic(const BasisInfoStruct& bis, FILE *f);
51 int saveOverlap(const BasisInfoStruct& bis, FILE *f);
52 int saveDipole(const BasisInfoStruct& bis, FILE *f);
53 
54 int saveCoulomb(const BasisInfoStruct& bis,
55  const IntegralInfo& ii, FILE *f);
56 
57 int saveXC(const Molecule& m, const BasisInfoStruct& bis,
58  const ergo_real *densityMatrix_full, FILE *f);
59 
60 END_NAMESPACE(TDDFT);