integrals_2el_explicit.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 INTEGRALS_2EL_EXPLICIT_HEADER
00029 #define INTEGRALS_2EL_EXPLICIT_HEADER
00030 
00031 
00032 #include "basisinfo.h"
00033 
00034 ergo_real do_2e_integral(int mu, 
00035                          int nu, 
00036                          int la, 
00037                          int si, 
00038                          const BasisInfoStruct & basisInfo, 
00039                          const IntegralInfo* integralInfo);
00040 
00041 int compute_2e_matrix_list_explicit(const BasisInfoStruct & basisInfo,
00042                                     const IntegralInfo* integralInfo,
00043                                     ergo_real** resultList,
00044                                     ergo_real** densList,
00045                                     int noOfMatrices,
00046                                     ergo_real threshold);
00047 
00048 int compute_2e_matrix_simple(const BasisInfoStruct & basisInfo,
00049                              const IntegralInfo* integralInfo,
00050                              ergo_real hf_weight,
00051                              ergo_real* result,
00052                              const ergo_real* dens);
00053 
00054 
00055 #endif /* INTEGRALS_2EL_EXPLICIT_HEADER */

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