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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>.
*/
#if !defined(_XC_MATRIX_SPARSE_H_)
#define _XC_MATRIX_SPARSE_H_ 1
#define BEGIN_NAMESPACE(x) namespace x {
#define END_NAMESPACE(x) } /* x */
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "realtype.h"
typedef ergo_real real;
BEGIN_NAMESPACE(Dft)
real getXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
const Molecule& mol, const Dft::GridParams& gss,
int nelectrons, const symmMatrix& dmat,
symmMatrix& ksm, real* edfty,
std::vector<int> const & permutationHML);
real getXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
const Molecule& mol, const Dft::GridParams& gss,
int nElectrons, const symmMatrix& dens,
symmMatrix& xcm, real* xcEnergy,
std::vector<int> const & permutationHML);
real getUXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
const symmMatrix& densA, const symmMatrix& densB,
symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
std::vector<int> const & permutationHML);
real getUXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
const symmMatrix& densA, const symmMatrix& densB,
symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
std::vector<int> const & permutationHML);
END_NAMESPACE(Dft)
#endif /* _XC_MATRIX_SPARSE_H_ */
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