mm_limit_table.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 MM_LIMIT_TABLE_HEADER
00029 #define MM_LIMIT_TABLE_HEADER
00030 
00031 #include "realtype.h"
00032 #include "multipole.h"
00033 
00034 
00035 
00036 void 
00037 mm_limits_init(ergo_real maxDistance);
00038 
00039 
00040 ergo_real 
00041 mm_limits_get_max_abs_mm_contrib(int degree1,
00042                                  const ergo_real* maxMomentVectorNormList1,
00043                                  int degree2,
00044                                  const ergo_real* maxMomentVectorNormList2,
00045                                  ergo_real distance);
00046 
00047 
00048 int 
00049 mm_limits_get_minimum_multipole_degree_needed(ergo_real distance,
00050                                               const multipole_struct_large* boxMultipole, 
00051                                               int maxDegreeForDistrs, 
00052                                               const ergo_real* maxMomentVectorNormForDistrsList, 
00053                                               ergo_real threshold);
00054 
00055 
00056 
00057 #endif

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