ergo
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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 * KohnâSham 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 DFT_CUBATURE_RULES_HEADER 00029 #define DFT_CUBATURE_RULES_HEADER 00030 00031 #include "realtype.h" 00032 00033 typedef ergo_real real; 00034 00035 const int NO_OF_DIMENSIONS = 3; /* Must be 3, really. */ 00036 00037 struct BoxStruct_{ 00038 real min[NO_OF_DIMENSIONS]; /* xmin, ymin, zmin */ 00039 real max[NO_OF_DIMENSIONS]; /* xmax, ymax, zmax */ 00040 }; 00041 typedef struct BoxStruct_ BoxStruct; 00042 00043 00044 int 00045 use_cubature_rule(int maxlen, 00046 real (*coor)[3], 00047 real *weight, 00048 BoxStruct* box, 00049 int ruleNumber); 00050 00051 #endif