ergo
tddft.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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);
double ergo_real
Definition: realtype.h:53
int saveKinetic(const BasisInfoStruct &bis, FILE *f)
Saves the kinetic energy matrix.
Definition: tddft.cc:95
int saveXC(const Molecule &m, const BasisInfoStruct &bis, const ergo_real *densityMatrix_full, FILE *f)
Definition: tddft.cc:241
#define BEGIN_NAMESPACE(x)
Definition: tddft.h:39
Definition: allocate.cc:30
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int writeMatlab(FILE *f, const ergo_real *mat, int n, const char *matName)
Writes specified quadratic matrix to specified file in matlab format.
Definition: tddft.cc:48
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int saveCoulomb(const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
Definition: tddft.cc:160
Definition: basisinfo.h:111
Header file with typedefs for matrix and vector types.
int saveOverlap(const BasisInfoStruct &bis, FILE *f)
Saves the overlap matrix.
Definition: tddft.cc:116
#define END_NAMESPACE(x)
Definition: tddft.h:40
int saveDipole(const BasisInfoStruct &bis, FILE *f)
Saves the dipole matrix to specified file.
Definition: tddft.cc:133
int savePotential(const Molecule &m, const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f)
Saves one-electron part of the KS matrix to given file.
Definition: tddft.cc:72