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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file tddft.h Provides integral evaluation and export routines.
The main usage is is to perform the explicitly time-dependent HF/DFT
calculations.
*/
#include "molecule.h"
#include "matrix_typedefs.h"
#if !defined(BEGIN_NAMESPACE)
#define BEGIN_NAMESPACE(x) namespace x {
#define END_NAMESPACE(x) }; /* x */
#endif
BEGIN_NAMESPACE(TDDFT);
int writeMatlab(FILE *f, const ergo_real *mat, int n, const char *matName);
int savePotential(const Molecule& m, const BasisInfoStruct& bis,
const IntegralInfo& ii, FILE *f);
int saveKinetic(const BasisInfoStruct& bis, FILE *f);
int saveOverlap(const BasisInfoStruct& bis, FILE *f);
int saveDipole(const BasisInfoStruct& bis, FILE *f);
int saveCoulomb(const BasisInfoStruct& bis,
const IntegralInfo& ii, FILE *f);
int saveXC(const Molecule& m, const BasisInfoStruct& bis,
const ergo_real *densityMatrix_full, FILE *f);
END_NAMESPACE(TDDFT);
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