ergo
lin_trans.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(_LIN_TRANS_H_)
00029 #define _LIN_TRANS_H_ 1
00030 
00031 #ifdef __cplusplus
00032 #define EXTERN_C extern "C"
00033 #else
00034 #define EXTERN_C
00035 #endif
00036 
00037 EXTERN_C real dft_lin_respao(const BasisInfoStruct& bis,
00038                              const Molecule& mol,
00039                              const Dft::GridParams& gss,
00040                              const real *dens,
00041                              const real *vec, real* trans_vec, int nThreads);
00042 EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct& bis,
00043                               const Molecule& mol,
00044                               const Dft::GridParams& gss,
00045                               const real *dens,
00046                               const real *vec, real* trans_vec);
00047 #endif