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tddft.h
Go to the documentation of this file.
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/* Ergo, version 3.2, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
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*
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* This program is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*
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* Primary academic reference:
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* KohnâSham Density Functional Theory Electronic Structure Calculations
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* with Linearly Scaling Computational Time and Memory Usage,
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* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
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* J. Chem. Theory Comput. 7, 340 (2011),
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* <http://dx.doi.org/10.1021/ct100611z>
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*
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* For further information about Ergo, see <http://www.ergoscf.org>.
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*/
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#include "
molecule.h
"
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#include "
matrix_typedefs.h
"
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#if !defined(BEGIN_NAMESPACE)
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#define BEGIN_NAMESPACE(x) namespace x {
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#define END_NAMESPACE(x) };
/* x */
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#endif
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BEGIN_NAMESPACE
(TDDFT);
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int
writeMatlab
(FILE *f,
const
ergo_real
*mat,
int
n,
const
char
*matName);
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int
savePotential
(
const
Molecule
& m,
const
BasisInfoStruct
& bis,
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const
IntegralInfo
& ii, FILE *f);
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int
saveKinetic
(
const
BasisInfoStruct
& bis, FILE *f);
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int
saveOverlap
(
const
BasisInfoStruct
& bis, FILE *f);
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int
saveDipole
(
const
BasisInfoStruct
& bis, FILE *f);
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int
saveCoulomb
(
const
BasisInfoStruct
& bis,
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const
IntegralInfo
& ii, FILE *f);
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int
saveXC
(
const
Molecule
& m,
const
BasisInfoStruct
& bis,
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const
ergo_real
*densityMatrix_full, FILE *f);
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END_NAMESPACE
(TDDFT);
source
tddft
tddft.h
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