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 INTEGRALS_GENERAL_HEADER 00029 #define INTEGRALS_GENERAL_HEADER 00030 00031 #include "integral_info.h" 00032 #include "basisinfo.h" 00033 00034 #ifndef BASIS_FUNC_POLY_MAX_DEGREE 00035 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined. 00036 #endif 00037 #if BASIS_FUNC_POLY_MAX_DEGREE<6 00038 const int POLY_PRODUCT_MAX_DISTRS = 10000; 00039 #else 00040 const int POLY_PRODUCT_MAX_DISTRS = 20000; 00041 #endif 00042 00043 typedef struct{ 00044 ergo_real a0; 00045 ergo_real a1; 00046 } polydeg1struct; 00047 00048 int get_product_simple_prims(const DistributionSpecStruct& primA, 00049 const DistributionSpecStruct& primB, 00050 DistributionSpecStruct resultList[], 00051 int maxCount, 00052 ergo_real threshold); 00053 00054 int get_product_simple_primitives(const BasisInfoStruct & basisInfoA, int iA, 00055 const BasisInfoStruct & basisInfoB, int iB, 00056 DistributionSpecStruct resultList[], 00057 int maxCount, 00058 ergo_real threshold); 00059 00060 ergo_real compute_integral_of_simple_prim(DistributionSpecStruct* distr); 00061 00062 int multiply_polynomials(ergo_real result[], 00063 polydeg1struct* polydeg1, 00064 int dim, 00065 ergo_real a[]); 00066 00067 ergo_real get_largest_simple_integral(const BasisInfoStruct & basisInfo); 00068 00069 ergo_real get_max_basis_func_abs_value(const BasisInfoStruct & basisInfo); 00070 00071 int get_basis_func_extent_list(const BasisInfoStruct & basisInfo, 00072 ergo_real* basisFuncExtentList, 00073 ergo_real maxAbsValue); 00074 00075 #endif