rho-mat.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 #ifndef RHOMAT_HEADER
00029 #define RHOMAT_HEADER 1
00030 
00031 #include "grid_matrix.h"
00032 
00035 void
00036 getrho_blocked_lda(int nbast, const real * dmat, const real * gao,
00037                    const int* nblocks, const int (*iblocks)[2],
00038                    int ldaib, real *tmp, int nvclen, real *rho);
00039 
00040 inline void
00041 getrho_blocked_lda(int nbast, const Dft::FullMatrix& m, const real * gao,
00042                    const int* nblocks, const int (*iblocks)[2],
00043                    int ldaib, real *tmp, int nvclen, real *rho)
00044 {
00045   getrho_blocked_lda(nbast, m.mat, gao, nblocks, iblocks,
00046                      ldaib, tmp, nvclen, rho);
00047 }
00048 
00049 
00050 void
00051 getrho_blocked_gga(int nbast, const real * dmat, const real * gao,
00052                    const int* nblocks, const int (*iblocks)[2],
00053                    int ldaib, real *tmp, int nvclen,
00054                    real *rho, real (*grad)[3]);
00055 
00056 inline void
00057 getrho_blocked_gga(int nbast, const Dft::FullMatrix& dmat, const real * gao,
00058                    const int* nblocks, const int (*iblocks)[2],
00059                    int ldaib, real *tmp, int nvclen,
00060                    real *rho, real (*grad)[3])
00061 {
00062   getrho_blocked_gga(nbast, dmat.mat, gao, nblocks, iblocks,
00063                      ldaib, tmp, nvclen, rho, grad);
00064 }
00065 
00066 void
00067 getexp_blocked_lda(int nbast, const real * dmat, const real * gao,
00068                    const int* nblocks, const int (*iblocks)[2],
00069                    int ldaib, real *tmp, int nvclen, real *rho);
00070 void
00071 getexp_blocked_gga(int nbast, const real * dmat, const real * gao,
00072                    const int* nblocks, const int (*iblocks)[2],
00073                    int ldaib, real *tmp, int nvclen,
00074                    real (*rgrad)[4]);
00075 
00076 #endif

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