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 #include "basisinfo.h" 00029 00030 /* 00031 get_no_of_primitives_for_density is a helper function for 00032 get_density. Call get_no_of_primitives_for_density to find out 00033 how long the result list needs to be. 00034 A negative return value indicates failure. 00035 */ 00036 int get_no_of_primitives_for_density(ergo_real cutoff, 00037 const ergo_real *dmat, 00038 const BasisInfoStruct & basisInfo); 00039 00040 /* 00041 get_density creates the list resultRho using information from 00042 basisInfo and dmat, using given threshold. 00043 A negative return value indicates failure. 00044 */ 00045 int get_density(const BasisInfoStruct & basisInfo, 00046 const ergo_real* dmat, /* density matrix */ 00047 ergo_real cutoff, /* threshold */ 00048 int maxCountRho, /* maxcount for result list */ 00049 DistributionSpecStruct* resultRho); 00050 00051 ergo_real integrate_density_in_box(int nPrims, 00052 DistributionSpecStruct* rho, 00053 ergo_real mid_x, 00054 ergo_real mid_y, 00055 ergo_real mid_z, 00056 ergo_real box_width); 00057 00058 ergo_real integrate_density_in_box_2(int nPrims, 00059 DistributionSpecStruct* rho, 00060 ergo_real* minVect, 00061 ergo_real* maxVect); 00062