xc_matrix_sparse.h

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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 
00028 #if !defined(_XC_MATRIX_SPARSE_H_)
00029 #define _XC_MATRIX_SPARSE_H_ 1
00030 
00031 #define BEGIN_NAMESPACE(x) namespace x {
00032 #define END_NAMESPACE(x)   } /* x */
00033 
00034 #include "basisinfo.h"
00035 #include "matrix_typedefs.h"
00036 #include "realtype.h"
00037 
00038 
00039 typedef ergo_real real;
00040 
00041 BEGIN_NAMESPACE(Dft)
00042 
00043 real getXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
00044                const Molecule& mol,  const Dft::GridParams& gss,
00045                int nelectrons, const symmMatrix& dmat,
00046                symmMatrix& ksm, real* edfty, 
00047                std::vector<int> const & permutationHML);
00048 
00049 real getXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
00050               const Molecule& mol,  const Dft::GridParams& gss,
00051               int nElectrons, const symmMatrix& dens,
00052               symmMatrix& xcm, real* xcEnergy,
00053               std::vector<int> const & permutationHML);
00054 
00055 real getUXC_seq(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
00056                 const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
00057                 const symmMatrix& densA, const symmMatrix& densB,
00058                 symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
00059                 std::vector<int> const & permutationHML);
00060 
00061 real getUXC_mt(const BasisInfoStruct& bis, const IntegralInfo& integralInfo,
00062                const Molecule& mol, const Dft::GridParams& gss, int nElectrons,
00063                const symmMatrix& densA, const symmMatrix& densB,
00064                symmMatrix& xcA, symmMatrix& xcB, real* xcEnergy,
00065                std::vector<int> const & permutationHML);
00066 
00067 END_NAMESPACE(Dft)
00068 
00069 #endif /* _XC_MATRIX_SPARSE_H_ */

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