densitymanager.h

Go to the documentation of this file.
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  * Kohn−Sham 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 

Generated on Mon Sep 17 14:32:57 2012 for ergo by  doxygen 1.4.7