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_HERMITE_HEADER 00029 #define INTEGRALS_HERMITE_HEADER 00030 00031 #include "realtype.h" 00032 #include "integral_info.h" 00033 00034 int get_related_integrals_hermite(const monomial_info_struct* monomial_info, 00035 const JK::ExchWeights & paramsCAM, 00036 int n1max, int noOfMonomials_1, 00037 int n2max, int noOfMonomials_2, 00038 ergo_real dx0, 00039 ergo_real dx1, 00040 ergo_real dx2, 00041 ergo_real alpha0, 00042 ergo_real resultPreFactor, 00043 ergo_real* primitiveIntegralList); 00044 00045 00046 #endif