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_1EL_POTENTIAL 00029 #define INTEGRALS_1EL_POTENTIAL 00030 00031 #include "basisinfo.h" 00032 #include "basis_func_pair_list_1el.h" 00033 00034 00035 int compute_V_matrix_full(const BasisInfoStruct& basisInfo, 00036 const IntegralInfo& integralInfo, 00037 int nAtoms, 00038 const Atom* atomList, 00039 ergo_real threshold, 00040 ergo_real* result); 00041 00042 int compute_V_linear(const BasisInfoStruct& basisInfo, 00043 const IntegralInfo& integralInfo, 00044 const Molecule& molecule, 00045 ergo_real threshold, 00046 ergo_real boxSize, 00047 const basis_func_index_pair_struct_1el* basisFuncIndexPairList, 00048 ergo_real* V_list, 00049 int noOfBasisFuncIndexPairs); 00050 00051 00052 00053 #endif