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 OPERATOR_MATRIX_HEADER 00029 #define OPERATOR_MATRIX_HEADER 00030 00031 #include "integral_info.h" 00032 #include "basisinfo.h" 00033 00034 00035 int compute_overlap_matrix(const BasisInfoStruct & basisInfoA, 00036 const BasisInfoStruct & basisInfoB, 00037 ergo_real* result); 00038 00039 int compute_operator_matrix_full(const BasisInfoStruct & basisInfoA, 00040 const BasisInfoStruct & basisInfoB, 00041 int pow_x, 00042 int pow_y, 00043 int pow_z, 00044 ergo_real* result); 00045 00046 int compute_operator_matrix_sparse(const BasisInfoStruct & basisInfoA, 00047 const BasisInfoStruct & basisInfoB, 00048 int pow_x, 00049 int pow_y, 00050 int pow_z, 00051 int n_A, 00052 int n_B, 00053 std::vector<int> & nvaluesList, 00054 std::vector< std::vector<int> > & colindList, 00055 std::vector< std::vector<ergo_real> > & valuesList); 00056 00057 00058 #endif